Ta5P3
传统材料 TRAMP-ID: mp-21799 · 空间群: Pnma (#62)
基础信息
化学式
Ta5P3
MP-ID
mp-21799
元素数
2
位点数
64
密度
13.1485
g/cm³
体积
1,007.97
ų
晶胞参数 a
3.4176
Å
晶胞参数 b
11.5528
Å
晶胞参数 c
25.5295
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
空间群
Pnma
点群
mmm
晶体系统
Orthorhombic
Bravais 格子
oP
稳定性
No
堆积分数
-
能量属性
形成能/原子
-0.80966
eV/atom
能量/原子
-34.55534
eV/atom
凸包距离
0.0296
eV/atom
未修正能量
-10.1977
eV/atom
体积/原子
15.75
ų
c/a 比
7.4701
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
0.0038
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000000
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
Ta · 0.625
元素家族
N/A
溶质分数
0.375
间隙分数
0.375
ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.660
家族
Binary Alloy
基质元素
Ta · 0.625
关联任务
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-21799
参考引用
The crystal structure and related material properties of Ta5P3 were obtained from the Materials Project database (MP-ID: mp-21799, 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
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原始 CIF 数据
# generated using pymatgen
data_Ta5P3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.41756700
_cell_length_b 11.55280500
_cell_length_c 25.52944600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta5P3
_chemical_formula_sum 'Ta40 P24'
_cell_volume 1007.96597196
_cell_formula_units_Z 8
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 0.25000000 0.87854300 0.72456400 1.0
Ta Ta1 1 0.75000000 0.44363900 0.65259500 1.0
Ta Ta2 1 0.75000000 0.05636100 0.15259500 1.0
Ta Ta3 1 0.25000000 0.94363900 0.84740500 1.0
Ta Ta4 1 0.25000000 0.69109200 0.45506900 1.0
Ta Ta5 1 0.75000000 0.30890800 0.54493100 1.0
Ta Ta6 1 0.75000000 0.19109200 0.04493100 1.0
Ta Ta7 1 0.25000000 0.80890800 0.95506900 1.0
Ta Ta8 1 0.25000000 0.55636100 0.34740500 1.0
Ta Ta9 1 0.75000000 0.58427400 0.53692400 1.0
Ta Ta10 1 0.75000000 0.91572600 0.03692400 1.0
Ta Ta11 1 0.25000000 0.08427400 0.96307600 1.0
Ta Ta12 1 0.25000000 0.10811700 0.49994100 1.0
Ta Ta13 1 0.75000000 0.89188300 0.50005900 1.0
Ta Ta14 1 0.75000000 0.60811700 0.00005900 1.0
Ta Ta15 1 0.25000000 0.39188300 0.99994100 1.0
Ta Ta16 1 0.25000000 0.54369200 0.82326100 1.0
Ta Ta17 1 0.75000000 0.45630800 0.17673900 1.0
Ta Ta18 1 0.75000000 0.04369200 0.67673900 1.0
Ta Ta19 1 0.25000000 0.95630800 0.32326100 1.0
Ta Ta20 1 0.25000000 0.15559600 0.76073200 1.0
Ta Ta21 1 0.75000000 0.84440400 0.23926800 1.0
Ta Ta22 1 0.75000000 0.65559600 0.73926800 1.0
Ta Ta23 1 0.25000000 0.34440400 0.26073200 1.0
Ta Ta24 1 0.25000000 0.41572600 0.46307600 1.0
Ta Ta25 1 0.75000000 0.12145700 0.27543600 1.0
Ta Ta26 1 0.75000000 0.37854300 0.77543600 1.0
Ta Ta27 1 0.25000000 0.62145700 0.22456400 1.0
Ta Ta28 1 0.25000000 0.65842000 0.63808800 1.0
Ta Ta29 1 0.75000000 0.34158000 0.36191200 1.0
Ta Ta30 1 0.75000000 0.15842000 0.86191200 1.0
Ta Ta31 1 0.25000000 0.84158000 0.13808800 1.0
Ta Ta32 1 0.25000000 0.21578800 0.62458200 1.0
Ta Ta33 1 0.75000000 0.78421200 0.37541800 1.0
Ta Ta34 1 0.75000000 0.71578800 0.87541800 1.0
Ta Ta35 1 0.25000000 0.28421200 0.12458200 1.0
Ta Ta36 1 0.25000000 0.93528000 0.59940300 1.0
Ta Ta37 1 0.75000000 0.06472000 0.40059700 1.0
Ta Ta38 1 0.75000000 0.43528000 0.90059700 1.0
Ta Ta39 1 0.25000000 0.56472000 0.09940300 1.0
P P40 1 0.25000000 0.58637300 0.92667000 1.0
P P41 1 0.75000000 0.41362700 0.07333000 1.0
P P42 1 0.75000000 0.08637300 0.57333000 1.0
P P43 1 0.25000000 0.91362700 0.42667000 1.0
P P44 1 0.25000000 0.31602500 0.84389200 1.0
P P45 1 0.75000000 0.68397500 0.15610800 1.0
P P46 1 0.75000000 0.81602500 0.65610800 1.0
P P47 1 0.25000000 0.18397500 0.34389200 1.0
P P48 1 0.25000000 0.75519800 0.80207700 1.0
P P49 1 0.75000000 0.24480200 0.19792300 1.0
P P50 1 0.75000000 0.25519800 0.69792300 1.0
P P51 1 0.25000000 0.74480200 0.30207700 1.0
P P52 1 0.25000000 0.49785000 0.72106600 1.0
P P53 1 0.75000000 0.50215000 0.27893400 1.0
P P54 1 0.75000000 0.99785000 0.77893400 1.0
P P55 1 0.25000000 0.00215000 0.22106600 1.0
P P56 1 0.25000000 0.44973900 0.57789800 1.0
P P57 1 0.75000000 0.55026100 0.42210200 1.0
P P58 1 0.75000000 0.94973900 0.92210200 1.0
P P59 1 0.25000000 0.05026100 0.07789800 1.0
P P60 1 0.25000000 0.75105000 0.54919300 1.0
P P61 1 0.75000000 0.24895000 0.45080700 1.0
P P62 1 0.75000000 0.25105000 0.95080700 1.0
P P63 1 0.25000000 0.74895000 0.04919300 1.0