TaSe2
传统材料 TRAMP-ID: mp-680184 · 空间群: P6_3/m (#176)
基础信息
化学式
TaSe2
MP-ID
mp-680184
元素数
2
位点数
156
密度
7.8145
g/cm³
体积
3,744.41
ų
晶胞参数 a
12.5725
Å
晶胞参数 b
12.5725
Å
晶胞参数 c
27.3535
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°
空间群
P6_3/m
点群
6/m
晶体系统
Hexagonal
Bravais 格子
hP
稳定性
No
堆积分数
0.7405
能量属性
形成能/原子
-0.92279
eV/atom
能量/原子
-26.66111
eV/atom
凸包距离
0.0093
eV/atom
未修正能量
-7.0924
eV/atom
体积/原子
24.00
ų
c/a 比
2.1757
电子属性
金属性
金属
带隙
0
eV
直接带隙
No
CBM
N/A
eV
磁性属性
磁性
No
总磁矩
1.1017
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000290
μB/ų
弹性属性
弹性数据暂不开放
特征分析
元素组成（原子分数）
组成信息
主元 / 基质元素
Se · 0.667
元素家族
N/A
溶质分数
0.333
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.696
家族
Binary Alloy
基质元素
Se · 0.667
关联任务
关联的计算任务 ID（1 个）
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-680184
参考引用
The crystal structure and related material properties of TaSe2 were obtained from the Materials Project database (MP-ID: mp-680184, database version v2026.04.13).
文献引用
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
晶体结构 3D 渲染
加载 3D 结构...
样式: Ball & Stick
|
拖拽旋转 · 滚轮缩放 · 右键平移
原始 CIF 数据
# generated using pymatgen
data_TaSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.57244980
_cell_length_b 12.57244991
_cell_length_c 27.35353212
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999974
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaSe2
_chemical_formula_sum 'Ta52 Se104'
_cell_volume 3744.41409188
_cell_formula_units_Z 52
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.46074411 0.84508313 0.25000000 1.0
Ta Ta1 1 0.71528472 0.78454815 0.99996383 1.0
Ta Ta2 1 0.84730171 0.36107879 0.99937150 1.0
Ta Ta3 1 0.15318910 0.61460788 0.75000000 1.0
Ta Ta4 1 0.15269829 0.63892121 0.49937150 1.0
Ta Ta5 1 0.92148847 0.69014766 0.75000000 1.0
Ta Ta6 1 0.78454815 0.06926343 0.49996383 1.0
Ta Ta7 1 0.63892121 0.48622292 0.99937150 1.0
Ta Ta8 1 0.15269829 0.63892121 0.00062850 1.0
Ta Ta9 1 0.36107879 0.51377708 0.00062850 1.0
Ta Ta10 1 0.93073657 0.71528472 0.49996383 1.0
Ta Ta11 1 0.84508313 0.38433901 0.75000000 1.0
Ta Ta12 1 0.07636589 0.30917409 0.75000000 1.0
Ta Ta13 1 0.93073657 0.71528472 0.00003617 1.0
Ta Ta14 1 0.48622292 0.84730171 0.49937150 1.0
Ta Ta15 1 0.61566099 0.46074411 0.75000000 1.0
Ta Ta16 1 0.21545185 0.93073657 0.99996383 1.0
Ta Ta17 1 0.63892121 0.48622292 0.50062850 1.0
Ta Ta18 1 0.23134081 0.92148847 0.25000000 1.0
Ta Ta19 1 0.53925589 0.15491687 0.75000000 1.0
Ta Ta20 1 0.06926343 0.28471528 0.99996383 1.0
Ta Ta21 1 0.78454815 0.06926343 0.00003617 1.0
Ta Ta22 1 0.30917409 0.23280820 0.25000000 1.0
Ta Ta23 1 0.92363411 0.69082591 0.25000000 1.0
Ta Ta24 1 0.21545185 0.93073657 0.50003617 1.0
Ta Ta25 1 0.76719180 0.07636589 0.25000000 1.0
Ta Ta26 1 0.00000000 0.00000000 0.50000000 1.0
Ta Ta27 1 0.23280820 0.92363411 0.75000000 1.0
Ta Ta28 1 0.84681090 0.38539212 0.25000000 1.0
Ta Ta29 1 0.84730171 0.36107879 0.50062850 1.0
Ta Ta30 1 0.38539212 0.53858122 0.75000000 1.0
Ta Ta31 1 0.00000000 0.00000000 0.25000000 1.0
Ta Ta32 1 0.76865919 0.07851153 0.75000000 1.0
Ta Ta33 1 0.15491687 0.61566099 0.25000000 1.0
Ta Ta34 1 0.53858122 0.15318910 0.25000000 1.0
Ta Ta35 1 0.28471528 0.21545185 0.00003617 1.0
Ta Ta36 1 0.38433901 0.53925589 0.25000000 1.0
Ta Ta37 1 0.61460788 0.46141878 0.25000000 1.0
Ta Ta38 1 0.51377708 0.15269829 0.50062850 1.0
Ta Ta39 1 0.00000000 0.00000000 0.75000000 1.0
Ta Ta40 1 0.06926343 0.28471528 0.50003617 1.0
Ta Ta41 1 0.51377708 0.15269829 0.99937150 1.0
Ta Ta42 1 0.07851153 0.30985234 0.25000000 1.0
Ta Ta43 1 0.36107879 0.51377708 0.49937150 1.0
Ta Ta44 1 0.30985234 0.23134081 0.75000000 1.0
Ta Ta45 1 0.71528472 0.78454815 0.50003617 1.0
Ta Ta46 1 0.28471528 0.21545185 0.49996383 1.0
Ta Ta47 1 0.00000000 0.00000000 0.00000000 1.0
Ta Ta48 1 0.46141878 0.84681090 0.75000000 1.0
Ta Ta49 1 0.48622292 0.84730171 0.00062850 1.0
Ta Ta50 1 0.69014766 0.76865919 0.25000000 1.0
Ta Ta51 1 0.69082591 0.76719180 0.75000000 1.0
Se Se52 1 0.19624459 0.48512174 0.44181379 1.0
Se Se53 1 0.87606169 0.82554922 0.93415504 1.0
Se Se54 1 0.28158843 0.79438354 0.68865208 1.0
Se Se55 1 0.71112285 0.19624459 0.55818621 1.0
Se Se56 1 0.10258496 0.74311943 0.31136422 1.0
Se Se57 1 0.80375541 0.51487826 0.94181379 1.0
Se Se58 1 0.58907281 0.02536590 0.81127790 1.0
Se Se59 1 0.56370691 0.58907281 0.18872210 1.0
Se Se60 1 0.19624459 0.48512174 0.05818621 1.0
Se Se61 1 0.56413510 0.59334776 0.55691171 1.0
Se Se62 1 0.97463410 0.56370691 0.68872210 1.0
Se Se63 1 0.33333300 0.66666700 0.31170349 1.0
Se Se64 1 0.33333300 0.66666700 0.55723969 1.0
Se Se65 1 0.94948753 0.12393831 0.93415504 1.0
Se Se66 1 0.56370691 0.58907281 0.31127790 1.0
Se Se67 1 0.71841157 0.20561646 0.31134792 1.0
Se Se68 1 0.17445078 0.05051247 0.56584496 1.0
Se Se69 1 0.05093207 0.87071483 0.81072879 1.0
Se Se70 1 0.05051247 0.87606169 0.43415504 1.0
Se Se71 1 0.18021725 0.05093207 0.18927121 1.0
Se Se72 1 0.12393831 0.17445078 0.06584496 1.0
Se Se73 1 0.40665224 0.97078734 0.55691171 1.0
Se Se74 1 0.66666700 0.33333300 0.68829651 1.0
Se Se75 1 0.66666700 0.33333300 0.81170349 1.0
Se Se76 1 0.02921266 0.43586490 0.94308829 1.0
Se Se77 1 0.59334776 0.02921266 0.44308829 1.0
Se Se78 1 0.48720490 0.28158843 0.18865208 1.0
Se Se79 1 0.20561646 0.48720490 0.68865208 1.0
Se Se80 1 0.48512174 0.28887715 0.94181379 1.0
Se Se81 1 0.05093207 0.87071483 0.68927121 1.0
Se Se82 1 0.17445078 0.05051247 0.93415504 1.0
Se Se83 1 0.43629309 0.41092719 0.81127790 1.0
Se Se84 1 0.02536590 0.43629309 0.31127790 1.0
Se Se85 1 0.33333300 0.66666700 0.94276031 1.0
Se Se86 1 0.89741504 0.25688057 0.68863578 1.0
Se Se87 1 0.28158843 0.79438354 0.81134792 1.0
Se Se88 1 0.97463410 0.56370691 0.81127790 1.0
Se Se89 1 0.56413510 0.59334776 0.94308829 1.0
Se Se90 1 0.02536590 0.43629309 0.18872210 1.0
Se Se91 1 0.64053447 0.89741504 0.18863578 1.0
Se Se92 1 0.58907281 0.02536590 0.68872210 1.0
Se Se93 1 0.80375541 0.51487826 0.55818621 1.0
Se Se94 1 0.71841157 0.20561646 0.18865208 1.0
Se Se95 1 0.87071483 0.81978275 0.31072879 1.0
Se Se96 1 0.87606169 0.82554922 0.56584496 1.0
Se Se97 1 0.51487826 0.71112285 0.44181379 1.0
Se Se98 1 0.79438354 0.51279510 0.31134792 1.0
Se Se99 1 0.74980174 0.64752396 0.43580618 1.0
Se Se100 1 0.40665224 0.97078734 0.94308829 1.0
Se Se101 1 0.59334776 0.02921266 0.05691171 1.0
Se Se102 1 0.81978275 0.94906793 0.68927121 1.0
Se Se103 1 0.12393831 0.17445078 0.43415504 1.0
Se Se104 1 0.51279510 0.71841157 0.81134792 1.0
Se Se105 1 0.66666700 0.33333300 0.44276031 1.0
Se Se106 1 0.48512174 0.28887715 0.55818621 1.0
Se Se107 1 0.51279510 0.71841157 0.68865208 1.0
Se Se108 1 0.43586490 0.40665224 0.05691171 1.0
Se Se109 1 0.79438354 0.51279510 0.18865208 1.0
Se Se110 1 0.35946553 0.10258496 0.68863578 1.0
Se Se111 1 0.25019826 0.35247604 0.56419382 1.0
Se Se112 1 0.05051247 0.87606169 0.06584496 1.0
Se Se113 1 0.10258496 0.74311943 0.18863578 1.0
Se Se114 1 0.10227778 0.74980174 0.93580618 1.0
Se Se115 1 0.64752396 0.89772222 0.93580618 1.0
Se Se116 1 0.20561646 0.48720490 0.81134792 1.0
Se Se117 1 0.97078734 0.56413510 0.44308829 1.0
Se Se118 1 0.02921266 0.43586490 0.55691171 1.0
Se Se119 1 0.48720490 0.28158843 0.31134792 1.0
Se Se120 1 0.89741504 0.25688057 0.81136422 1.0
Se Se121 1 0.97078734 0.56413510 0.05691171 1.0
Se Se122 1 0.82554922 0.94948753 0.06584496 1.0
Se Se123 1 0.82554922 0.94948753 0.43415504 1.0
Se Se124 1 0.43629309 0.41092719 0.68872210 1.0
Se Se125 1 0.12928517 0.18021725 0.68927121 1.0
Se Se126 1 0.35247604 0.10227778 0.43580618 1.0
Se Se127 1 0.74311943 0.64053447 0.81136422 1.0
Se Se128 1 0.18021725 0.05093207 0.31072879 1.0
Se Se129 1 0.81978275 0.94906793 0.81072879 1.0
Se Se130 1 0.89772222 0.25019826 0.06419382 1.0
Se Se131 1 0.12928517 0.18021725 0.81072879 1.0
Se Se132 1 0.51487826 0.71112285 0.05818621 1.0
Se Se133 1 0.33333300 0.66666700 0.18829651 1.0
Se Se134 1 0.25688057 0.35946553 0.31136422 1.0
Se Se135 1 0.74311943 0.64053447 0.68863578 1.0
Se Se136 1 0.71112285 0.19624459 0.94181379 1.0
Se Se137 1 0.64053447 0.89741504 0.31136422 1.0
Se Se138 1 0.66666700 0.33333300 0.05723969 1.0
Se Se139 1 0.94948753 0.12393831 0.56584496 1.0
Se Se140 1 0.94906793 0.12928517 0.31072879 1.0
Se Se141 1 0.41092719 0.97463410 0.18872210 1.0
Se Se142 1 0.64752396 0.89772222 0.56419382 1.0
Se Se143 1 0.10227778 0.74980174 0.56419382 1.0
Se Se144 1 0.25019826 0.35247604 0.93580618 1.0
Se Se145 1 0.89772222 0.25019826 0.43580618 1.0
Se Se146 1 0.35946553 0.10258496 0.81136422 1.0
Se Se147 1 0.41092719 0.97463410 0.31127790 1.0
Se Se148 1 0.28887715 0.80375541 0.05818621 1.0
Se Se149 1 0.87071483 0.81978275 0.18927121 1.0
Se Se150 1 0.74980174 0.64752396 0.06419382 1.0
Se Se151 1 0.43586490 0.40665224 0.44308829 1.0
Se Se152 1 0.94906793 0.12928517 0.18927121 1.0
Se Se153 1 0.35247604 0.10227778 0.06419382 1.0
Se Se154 1 0.28887715 0.80375541 0.44181379 1.0
Se Se155 1 0.25688057 0.35946553 0.18863578 1.0