TaTe4
传统材料 TRAMP-ID: mp-680259 · 空间群: P4/ncc (#130)
基础信息
化学式
TaTe4
MP-ID
mp-680259
元素数
2
位点数
120
密度
7.4814
g/cm³
体积
3,682.75
ų
晶胞参数 a
13.2687
Å
晶胞参数 b
13.2687
Å
晶胞参数 c
20.9179
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
空间群
P4/ncc
点群
4/mmm
晶体系统
Tetragonal
Bravais 格子
tP
稳定性
Yes
堆积分数
-
能量属性
形成能/原子
-0.60006
eV/atom
能量/原子
-5.48809
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-5.1505
eV/atom
体积/原子
30.69
ų
c/a 比
1.5765
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
0.0193
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000010
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
Te · 0.800
元素家族
N/A
溶质分数
0.200
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.724
家族
Binary Alloy
基质元素
Te · 0.800
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-680259
参考引用
The crystal structure and related material properties of TaTe4 were obtained from the Materials Project database (MP-ID: mp-680259, 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_TaTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.26865300
_cell_length_b 13.26865300
_cell_length_c 20.91790400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaTe4
_chemical_formula_sum 'Ta24 Te96'
_cell_volume 3682.74661314
_cell_formula_units_Z 24
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 0.00000000 0.00000000 0.40294600 1.0
Ta Ta1 1 0.50000000 0.00000000 0.91816300 1.0
Ta Ta2 1 0.00000000 0.00000000 0.90294600 1.0
Ta Ta3 1 0.50000000 0.50000000 0.90294600 1.0
Ta Ta4 1 0.50000000 0.50000000 0.09705400 1.0
Ta Ta5 1 0.50000000 0.00000000 0.76463300 1.0
Ta Ta6 1 0.00000000 0.50000000 0.73536700 1.0
Ta Ta7 1 0.00000000 0.50000000 0.08183700 1.0
Ta Ta8 1 0.00000000 0.00000000 0.59705400 1.0
Ta Ta9 1 0.00000000 0.50000000 0.43034900 1.0
Ta Ta10 1 0.00000000 0.50000000 0.58183700 1.0
Ta Ta11 1 0.50000000 0.00000000 0.41816300 1.0
Ta Ta12 1 0.50000000 0.00000000 0.06965100 1.0
Ta Ta13 1 0.00000000 0.50000000 0.93034900 1.0
Ta Ta14 1 0.00000000 0.00000000 0.25000000 1.0
Ta Ta15 1 0.00000000 0.00000000 0.75000000 1.0
Ta Ta16 1 0.50000000 0.50000000 0.40294600 1.0
Ta Ta17 1 0.50000000 0.00000000 0.26463300 1.0
Ta Ta18 1 0.50000000 0.50000000 0.59705400 1.0
Ta Ta19 1 0.50000000 0.50000000 0.25000000 1.0
Ta Ta20 1 0.00000000 0.50000000 0.23536700 1.0
Ta Ta21 1 0.00000000 0.00000000 0.09705400 1.0
Ta Ta22 1 0.50000000 0.50000000 0.75000000 1.0
Ta Ta23 1 0.50000000 0.00000000 0.56965100 1.0
Te Te24 1 0.07845600 0.33742100 0.50208400 1.0
Te Te25 1 0.56864500 0.83394300 0.83693100 1.0
Te Te26 1 0.57761200 0.33727300 0.83107300 1.0
Te Te27 1 0.05888600 0.15456500 0.00062100 1.0
Te Te28 1 0.07845600 0.66257900 0.00208400 1.0
Te Te29 1 0.93135500 0.33394300 0.66306900 1.0
Te Te30 1 0.33727300 0.57761200 0.66892700 1.0
Te Te31 1 0.07285200 0.83608600 0.83026400 1.0
Te Te32 1 0.66391400 0.42714800 0.33026400 1.0
Te Te33 1 0.56283500 0.84776300 0.16748700 1.0
Te Te34 1 0.16391400 0.92714800 0.66973600 1.0
Te Te35 1 0.66605700 0.06864500 0.83693100 1.0
Te Te36 1 0.65223700 0.06283500 0.16748700 1.0
Te Te37 1 0.42238800 0.33727300 0.33107300 1.0
Te Te38 1 0.33394300 0.93135500 0.83693100 1.0
Te Te39 1 0.42154400 0.83742100 0.99791600 1.0
Te Te40 1 0.15223700 0.56283500 0.83251300 1.0
Te Te41 1 0.33608600 0.57285200 0.33026400 1.0
Te Te42 1 0.05888600 0.84543500 0.50062100 1.0
Te Te43 1 0.44111400 0.34543500 0.99937900 1.0
Te Te44 1 0.93716500 0.34776300 0.33251300 1.0
Te Te45 1 0.15456500 0.94111400 0.99937900 1.0
Te Te46 1 0.16272700 0.07761200 0.83107300 1.0
Te Te47 1 0.65456500 0.55888600 0.50062100 1.0
Te Te48 1 0.33742100 0.92154400 0.49791600 1.0
Te Te49 1 0.83727300 0.92238800 0.83107300 1.0
Te Te50 1 0.34543500 0.55888600 0.00062100 1.0
Te Te51 1 0.57761200 0.66272700 0.33107300 1.0
Te Te52 1 0.83742100 0.42154400 0.50208400 1.0
Te Te53 1 0.42714800 0.66391400 0.16973600 1.0
Te Te54 1 0.34543500 0.44111400 0.50062100 1.0
Te Te55 1 0.92714800 0.83608600 0.33026400 1.0
Te Te56 1 0.83742100 0.57845600 0.00208400 1.0
Te Te57 1 0.06864500 0.66605700 0.66306900 1.0
Te Te58 1 0.16605700 0.43135500 0.66306900 1.0
Te Te59 1 0.16391400 0.07285200 0.16973600 1.0
Te Te60 1 0.44111400 0.65456500 0.49937900 1.0
Te Te61 1 0.84543500 0.05888600 0.99937900 1.0
Te Te62 1 0.66272700 0.57761200 0.16892700 1.0
Te Te63 1 0.66391400 0.57285200 0.83026400 1.0
Te Te64 1 0.55888600 0.34543500 0.49937900 1.0
Te Te65 1 0.33608600 0.42714800 0.83026400 1.0
Te Te66 1 0.83608600 0.92714800 0.16973600 1.0
Te Te67 1 0.06864500 0.33394300 0.16306900 1.0
Te Te68 1 0.66257900 0.92154400 0.99791600 1.0
Te Te69 1 0.65456500 0.44111400 0.00062100 1.0
Te Te70 1 0.06283500 0.34776300 0.83251300 1.0
Te Te71 1 0.34776300 0.06283500 0.66748700 1.0
Te Te72 1 0.94111400 0.15456500 0.50062100 1.0
Te Te73 1 0.16272700 0.92238800 0.33107300 1.0
Te Te74 1 0.55888600 0.65456500 0.99937900 1.0
Te Te75 1 0.83394300 0.43135500 0.16306900 1.0
Te Te76 1 0.93716500 0.65223700 0.83251300 1.0
Te Te77 1 0.16257900 0.42154400 0.00208400 1.0
Te Te78 1 0.83394300 0.56864500 0.66306900 1.0
Te Te79 1 0.33727300 0.42238800 0.16892700 1.0
Te Te80 1 0.16257900 0.57845600 0.50208400 1.0
Te Te81 1 0.43716500 0.84776300 0.66748700 1.0
Te Te82 1 0.92238800 0.83727300 0.66892700 1.0
Te Te83 1 0.84776300 0.43716500 0.83251300 1.0
Te Te84 1 0.66605700 0.93135500 0.33693100 1.0
Te Te85 1 0.43716500 0.15223700 0.16748700 1.0
Te Te86 1 0.66272700 0.42238800 0.66892700 1.0
Te Te87 1 0.92714800 0.16391400 0.83026400 1.0
Te Te88 1 0.42714800 0.33608600 0.66973600 1.0
Te Te89 1 0.34776300 0.93716500 0.16748700 1.0
Te Te90 1 0.56864500 0.16605700 0.33693100 1.0
Te Te91 1 0.33394300 0.06864500 0.33693100 1.0
Te Te92 1 0.65223700 0.93716500 0.66748700 1.0
Te Te93 1 0.42238800 0.66272700 0.83107300 1.0
Te Te94 1 0.57285200 0.33608600 0.16973600 1.0
Te Te95 1 0.83727300 0.07761200 0.33107300 1.0
Te Te96 1 0.06283500 0.65223700 0.33251300 1.0
Te Te97 1 0.66257900 0.07845600 0.49791600 1.0
Te Te98 1 0.94111400 0.84543500 0.00062100 1.0
Te Te99 1 0.93135500 0.66605700 0.16306900 1.0
Te Te100 1 0.84776300 0.56283500 0.33251300 1.0
Te Te101 1 0.42154400 0.16257900 0.49791600 1.0
Te Te102 1 0.57845600 0.83742100 0.49791600 1.0
Te Te103 1 0.07761200 0.16272700 0.66892700 1.0
Te Te104 1 0.16605700 0.56864500 0.16306900 1.0
Te Te105 1 0.43135500 0.16605700 0.83693100 1.0
Te Te106 1 0.56283500 0.15223700 0.66748700 1.0
Te Te107 1 0.57285200 0.66391400 0.66973600 1.0
Te Te108 1 0.33742100 0.07845600 0.99791600 1.0
Te Te109 1 0.84543500 0.94111400 0.49937900 1.0
Te Te110 1 0.92154400 0.33742100 0.00208400 1.0
Te Te111 1 0.92154400 0.66257900 0.50208400 1.0
Te Te112 1 0.57845600 0.16257900 0.99791600 1.0
Te Te113 1 0.15223700 0.43716500 0.33251300 1.0
Te Te114 1 0.07285200 0.16391400 0.33026400 1.0
Te Te115 1 0.43135500 0.83394300 0.33693100 1.0
Te Te116 1 0.07761200 0.83727300 0.16892700 1.0
Te Te117 1 0.92238800 0.16272700 0.16892700 1.0
Te Te118 1 0.15456500 0.05888600 0.49937900 1.0
Te Te119 1 0.83608600 0.07285200 0.66973600 1.0