NbTe4
Alexandria ALEXAlex-ID: agm005287014 · 空间群: P4/ncc (#130)
基础信息
化学式
NbTe4
Alex-ID
agm005287014
元素数
2
位点数
120
空间群
P4/ncc (#130)
晶系
tetragonal
体积
3,659.42
ų
晶胞参数 a
13.2083
Å
晶胞参数 b
13.2083
Å
晶胞参数 c
20.9758
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
组成
元素组成（原子分数）
组成信息
化学式
NbTe4
Nb
24.00 · 20.0%
Te
96.00 · 80.0%
能量与稳定性
凸包上方能量
0.0000
eV/atom
形成能
-0.3411
eV/atom
校正后总能量
-584.2122
eV
原始总能量
-584.2122
eV
电子结构
间接带隙
0.0000
eV
直接带隙
0.0037
eV
费米能级态密度
10.6735
总磁矩
0.0000
μB
其他信息
原型 ID
AB4_2290_spg130
分解产物
NbTe4
计算时间
2024-10-06 04:33:30
引用参考
Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005287014).
文献引用
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
BibTeX
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}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
# CIF generated by HEAS from Alexandria entry agm005287014
data_agm005287014
_cell_length_a 13.20831
_cell_length_b 13.20831
_cell_length_c 20.97576
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 3659.41732
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb1 Nb 0.00000 0.50000 0.93036 1.00000
Nb2 Nb 0.00000 0.00000 0.25000 1.00000
Nb3 Nb 0.50000 0.50000 0.40324 1.00000
Nb4 Nb 0.00000 0.50000 0.23600 1.00000
Nb5 Nb 0.50000 0.00000 0.41777 1.00000
Nb6 Nb 0.50000 0.00000 0.26400 1.00000
Nb7 Nb 0.50000 0.50000 0.90324 1.00000
Nb8 Nb 0.00000 0.50000 0.58223 1.00000
Nb9 Nb 0.00000 0.00000 0.40324 1.00000
Nb10 Nb 0.00000 0.00000 0.90324 1.00000
Nb11 Nb 0.50000 0.00000 0.06964 1.00000
Nb12 Nb 0.50000 0.00000 0.56964 1.00000
Nb13 Nb 0.50000 0.50000 0.59676 1.00000
Nb14 Nb 0.00000 0.50000 0.43036 1.00000
Nb15 Nb 0.50000 0.00000 0.76400 1.00000
Nb16 Nb 0.50000 0.50000 0.25000 1.00000
Nb17 Nb 0.50000 0.50000 0.75000 1.00000
Nb18 Nb 0.00000 0.00000 0.59676 1.00000
Nb19 Nb 0.00000 0.50000 0.08223 1.00000
Nb20 Nb 0.50000 0.00000 0.91777 1.00000
Nb21 Nb 0.00000 0.00000 0.75000 1.00000
Nb22 Nb 0.50000 0.50000 0.09676 1.00000
Nb23 Nb 0.00000 0.00000 0.09676 1.00000
Nb24 Nb 0.00000 0.50000 0.73600 1.00000
Te1 Te 0.43624 0.15317 0.16726 1.00000
Te2 Te 0.05949 0.84441 0.50060 1.00000
Te3 Te 0.34441 0.44051 0.50060 1.00000
Te4 Te 0.84441 0.05949 0.99940 1.00000
Te5 Te 0.57782 0.33678 0.83100 1.00000
Te6 Te 0.15317 0.56376 0.83274 1.00000
Te7 Te 0.92218 0.83678 0.66900 1.00000
Te8 Te 0.07902 0.33729 0.50249 1.00000
Te9 Te 0.42218 0.33678 0.33100 1.00000
Te10 Te 0.57305 0.33561 0.16975 1.00000
Te11 Te 0.65559 0.55949 0.50060 1.00000
Te12 Te 0.65317 0.06376 0.16726 1.00000
Te13 Te 0.42218 0.66322 0.83100 1.00000
Te14 Te 0.43624 0.84683 0.66726 1.00000
Te15 Te 0.07902 0.66271 0.00249 1.00000
Te16 Te 0.33561 0.57305 0.33025 1.00000
Te17 Te 0.83561 0.07305 0.66975 1.00000
Te18 Te 0.05949 0.15559 0.00060 1.00000
Te19 Te 0.06883 0.66677 0.66337 1.00000
Te20 Te 0.33323 0.93117 0.83663 1.00000
Te21 Te 0.15317 0.43624 0.33274 1.00000
Te22 Te 0.66322 0.57782 0.16900 1.00000
Te23 Te 0.34683 0.06376 0.66726 1.00000
Te24 Te 0.83729 0.57902 0.00249 1.00000
Te25 Te 0.56376 0.15317 0.66726 1.00000
Te26 Te 0.07305 0.83561 0.83025 1.00000
Te27 Te 0.06376 0.34683 0.83274 1.00000
Te28 Te 0.34683 0.93624 0.16726 1.00000
Te29 Te 0.33678 0.42218 0.16900 1.00000
Te30 Te 0.83678 0.07782 0.33100 1.00000
Te31 Te 0.42098 0.83729 0.99751 1.00000
Te32 Te 0.93624 0.65317 0.83274 1.00000
Te33 Te 0.66439 0.42695 0.33025 1.00000
Te34 Te 0.44051 0.65559 0.49940 1.00000
Te35 Te 0.92695 0.16439 0.83025 1.00000
Te36 Te 0.43117 0.16677 0.83663 1.00000
Te37 Te 0.16677 0.43117 0.66337 1.00000
Te38 Te 0.16439 0.92695 0.66975 1.00000
Te39 Te 0.16322 0.07782 0.83100 1.00000
Te40 Te 0.06376 0.65317 0.33274 1.00000
Te41 Te 0.84441 0.94051 0.49940 1.00000
Te42 Te 0.93624 0.34683 0.33274 1.00000
Te43 Te 0.92218 0.16322 0.16900 1.00000
Te44 Te 0.84683 0.43624 0.83274 1.00000
Te45 Te 0.33561 0.42695 0.83025 1.00000
Te46 Te 0.94051 0.15559 0.50060 1.00000
Te47 Te 0.06883 0.33323 0.16337 1.00000
Te48 Te 0.83678 0.92218 0.83100 1.00000
Te49 Te 0.15559 0.94051 0.99940 1.00000
Te50 Te 0.16322 0.92218 0.33100 1.00000
Te51 Te 0.42695 0.33561 0.66975 1.00000
Te52 Te 0.43117 0.83323 0.33663 1.00000
Te53 Te 0.33678 0.57782 0.66900 1.00000
Te54 Te 0.44051 0.34441 0.99940 1.00000
Te55 Te 0.65317 0.93624 0.66726 1.00000
Te56 Te 0.33323 0.06883 0.33663 1.00000
Te57 Te 0.83323 0.56883 0.66337 1.00000
Te58 Te 0.66271 0.07902 0.49751 1.00000
Te59 Te 0.33729 0.92098 0.49751 1.00000
Te60 Te 0.56883 0.83323 0.83663 1.00000
Te61 Te 0.66271 0.92098 0.99751 1.00000
Te62 Te 0.66439 0.57305 0.83025 1.00000
Te63 Te 0.16271 0.57902 0.50249 1.00000
Te64 Te 0.16677 0.56883 0.16337 1.00000
Te65 Te 0.66677 0.93117 0.33663 1.00000
Te66 Te 0.84683 0.56376 0.33274 1.00000
Te67 Te 0.66322 0.42218 0.66900 1.00000
Te68 Te 0.92098 0.66271 0.50249 1.00000
Te69 Te 0.56883 0.16677 0.33663 1.00000
Te70 Te 0.57782 0.66322 0.33100 1.00000
Te71 Te 0.57902 0.83729 0.49751 1.00000
Te72 Te 0.93117 0.33323 0.66337 1.00000
Te73 Te 0.55949 0.34441 0.49940 1.00000
Te74 Te 0.55949 0.65559 0.99940 1.00000
Te75 Te 0.83323 0.43117 0.16337 1.00000
Te76 Te 0.83561 0.92695 0.16975 1.00000
Te77 Te 0.42098 0.16271 0.49751 1.00000
Te78 Te 0.57305 0.66439 0.66975 1.00000
Te79 Te 0.66677 0.06883 0.83663 1.00000
Te80 Te 0.07782 0.16322 0.66900 1.00000
Te81 Te 0.15559 0.05949 0.49940 1.00000
Te82 Te 0.42695 0.66439 0.16975 1.00000
Te83 Te 0.56376 0.84683 0.16726 1.00000
Te84 Te 0.92695 0.83561 0.33025 1.00000
Te85 Te 0.93117 0.66677 0.16337 1.00000
Te86 Te 0.65559 0.44051 0.00060 1.00000
Te87 Te 0.16271 0.42098 0.00249 1.00000
Te88 Te 0.07305 0.16439 0.33025 1.00000
Te89 Te 0.83729 0.42098 0.50249 1.00000
Te90 Te 0.57902 0.16271 0.99751 1.00000
Te91 Te 0.33729 0.07902 0.99751 1.00000
Te92 Te 0.94051 0.84441 0.00060 1.00000
Te93 Te 0.07782 0.83678 0.16900 1.00000
Te94 Te 0.16439 0.07305 0.16975 1.00000
Te95 Te 0.34441 0.55949 0.00060 1.00000
Te96 Te 0.92098 0.33729 0.00249 1.00000
