Ta2Se8Br
Alexandria ALEXAlex-ID: agm005259042 · 空间群: P2_1/c (#14)
基础信息
化学式
Ta2Se8Br
Alex-ID
agm005259042
元素数
3
位点数
88
空间群
P2_1/c (#14)
晶系
monoclinic
体积
2,534.30
ų
晶胞参数 a
14.6160
Å
晶胞参数 b
13.0171
Å
晶胞参数 c
16.4723
Å
α 角
53.96
°
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
Ta2Se8Br
Ta
16.00 · 18.2%
Se
64.00 · 72.7%
Br
8.00 · 9.1%
能量与稳定性
凸包上方能量
0.0000
eV/atom
形成能
-0.5575
eV/atom
校正后总能量
-475.4850
eV
原始总能量
-475.4850
eV
电子结构
间接带隙
0.7695
eV
直接带隙
0.7743
eV
费米能级态密度
-0.9202
总磁矩
0.0000
μB
其他信息
原型 ID
AB2C8_113_spg14
分解产物
Ta2Se8Br
计算时间
2023-05-04 20:33:43.097374
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: agm005259042).
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
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样式: Ball & Stick
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005259042
data_agm005259042
_cell_length_a 14.61604
_cell_length_b 13.01706
_cell_length_c 16.47230
_cell_angle_alpha 53.96441
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2534.30219
_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
Ta1 Ta 0.87540 0.22613 0.80073 1.00000
Ta2 Ta 0.37540 0.77387 0.69927 1.00000
Ta3 Ta 0.12460 0.77387 0.19927 1.00000
Ta4 Ta 0.62460 0.22613 0.30073 1.00000
Ta5 Ta 0.84983 0.00688 0.72571 1.00000
Ta6 Ta 0.34983 0.99312 0.77429 1.00000
Ta7 Ta 0.15017 0.99312 0.27429 1.00000
Ta8 Ta 0.65017 0.00688 0.22571 1.00000
Ta9 Ta 0.87922 0.49319 0.76840 1.00000
Ta10 Ta 0.37922 0.50681 0.73160 1.00000
Ta11 Ta 0.12078 0.50681 0.23160 1.00000
Ta12 Ta 0.62078 0.49319 0.26840 1.00000
Ta13 Ta 0.86967 0.74757 0.74505 1.00000
Ta14 Ta 0.36967 0.25243 0.75495 1.00000
Ta15 Ta 0.13033 0.25243 0.25495 1.00000
Ta16 Ta 0.63033 0.74757 0.24505 1.00000
Se1 Se 0.91850 0.71442 0.60174 1.00000
Se2 Se 0.41850 0.28558 0.89826 1.00000
Se3 Se 0.08150 0.28558 0.39826 1.00000
Se4 Se 0.58150 0.71442 0.10174 1.00000
Se5 Se 0.85637 0.78209 0.89329 1.00000
Se6 Se 0.35637 0.21791 0.60671 1.00000
Se7 Se 0.14363 0.21791 0.10671 1.00000
Se8 Se 0.64363 0.78209 0.39329 1.00000
Se9 Se 0.99638 0.92516 0.67864 1.00000
Se10 Se 0.49638 0.07484 0.82136 1.00000
Se11 Se 0.00362 0.07484 0.32136 1.00000
Se12 Se 0.50362 0.92516 0.17864 1.00000
Se13 Se 0.31826 0.98304 0.52481 1.00000
Se14 Se 0.81826 0.01696 0.97519 1.00000
Se15 Se 0.68174 0.01696 0.47519 1.00000
Se16 Se 0.18174 0.98304 0.02481 1.00000
Se17 Se 0.73390 0.34806 0.81908 1.00000
Se18 Se 0.23390 0.65194 0.68092 1.00000
Se19 Se 0.26610 0.65194 0.18092 1.00000
Se20 Se 0.76610 0.34806 0.31908 1.00000
Se21 Se 0.96033 0.26701 0.91505 1.00000
Se22 Se 0.46033 0.73299 0.58495 1.00000
Se23 Se 0.03967 0.73299 0.08495 1.00000
Se24 Se 0.53967 0.26701 0.41505 1.00000
Se25 Se 0.76296 0.68804 0.65232 1.00000
Se26 Se 0.26296 0.31196 0.84768 1.00000
Se27 Se 0.23704 0.31196 0.34768 1.00000
Se28 Se 0.73704 0.68804 0.15232 1.00000
Se29 Se 0.79183 0.42542 0.65680 1.00000
Se30 Se 0.29183 0.57458 0.84320 1.00000
Se31 Se 0.20817 0.57458 0.34320 1.00000
Se32 Se 0.70817 0.42542 0.15680 1.00000
Se33 Se 0.85923 0.99381 0.57355 1.00000
Se34 Se 0.35923 0.00619 0.92645 1.00000
Se35 Se 0.14077 0.00619 0.42645 1.00000
Se36 Se 0.64077 0.99381 0.07355 1.00000
Se37 Se 0.83387 0.51105 0.91205 1.00000
Se38 Se 0.33387 0.48895 0.58795 1.00000
Se39 Se 0.16613 0.48895 0.08795 1.00000
Se40 Se 0.66613 0.51105 0.41205 1.00000
Se41 Se 0.94008 0.22843 0.64552 1.00000
Se42 Se 0.44008 0.77157 0.85448 1.00000
Se43 Se 0.05992 0.77157 0.35448 1.00000
Se44 Se 0.55992 0.22843 0.14552 1.00000
Se45 Se 0.99103 0.57060 0.85298 1.00000
Se46 Se 0.49103 0.42940 0.64702 1.00000
Se47 Se 0.00897 0.42940 0.14702 1.00000
Se48 Se 0.50897 0.57060 0.35298 1.00000
Se49 Se 0.02580 0.38467 0.75000 1.00000
Se50 Se 0.52580 0.61533 0.75000 1.00000
Se51 Se 0.97420 0.61533 0.25000 1.00000
Se52 Se 0.47420 0.38467 0.25000 1.00000
Se53 Se 0.98666 0.05513 0.81186 1.00000
Se54 Se 0.48666 0.94487 0.68814 1.00000
Se55 Se 0.01334 0.94487 0.18814 1.00000
Se56 Se 0.51334 0.05513 0.31186 1.00000
Se57 Se 0.72402 0.81697 0.79813 1.00000
Se58 Se 0.22402 0.18303 0.70187 1.00000
Se59 Se 0.27598 0.18303 0.20187 1.00000
Se60 Se 0.77598 0.81697 0.29813 1.00000
Se61 Se 0.74407 0.06978 0.82535 1.00000
Se62 Se 0.24407 0.93022 0.67465 1.00000
Se63 Se 0.25593 0.93022 0.17465 1.00000
Se64 Se 0.75593 0.06978 0.32535 1.00000
Br1 Br 0.20836 0.84464 0.88154 1.00000
Br2 Br 0.70836 0.15536 0.61846 1.00000
Br3 Br 0.79164 0.15536 0.11846 1.00000
Br4 Br 0.29164 0.84464 0.38154 1.00000
Br5 Br 0.13331 0.53326 0.54359 1.00000
Br6 Br 0.63331 0.46674 0.95641 1.00000
Br7 Br 0.86669 0.46674 0.45641 1.00000
Br8 Br 0.36669 0.53326 0.04359 1.00000
