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TaNbAuC

Alexandria ALEX

Alex-ID: agm005200530 · 空间群: R3m (#160)

基础信息

化学式
TaNbAuC
Alex-ID
agm005200530
元素数
4
位点数
4
空间群
R3m (#160)
晶系
trigonal
体积
60.59
ų
晶胞参数 a
3.1594
Å
晶胞参数 b
3.1588
Å
晶胞参数 c
7.2421
Å
α 角
90.01
°
β 角
102.57
°
γ 角
119.99
°

组成

元素组成(原子分数)
组成信息
化学式
TaNbAuC
Ta
1.00 · 25.0%
Nb
1.00 · 25.0%
Au
1.00 · 25.0%
C
1.00 · 25.0%

能量与稳定性

凸包上方能量
0.0248
eV/atom
形成能
-0.3996
eV/atom
校正后总能量
-36.0219
eV
原始总能量
-36.0219
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
2.9917
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD_347_spg1

分解产物

Ta2C Nb2AuC Au

计算时间

2022-08-07 12:49:53.870781

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: agm005200530).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005200530
data_agm005200530
_cell_length_a     3.15943
_cell_length_b     3.15876
_cell_length_c     7.24213
_cell_angle_alpha  90.00731
_cell_angle_beta   102.57328
_cell_angle_gamma  119.98947
_cell_volume       60.58853
_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 0.08402 0.93998 0.03984 1.00000
  Nb1 Nb 0.52219 0.15896 0.69629 1.00000
  Au1 Au 0.96573 0.38098 0.36143 1.00000
  C1 C 0.30596 0.55089 0.87210 1.00000
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