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TaNb3Rh

Alexandria ALEX

Alex-ID: agm005772284 · 空间群: P-1 (#2)

基础信息

化学式
TaNb3Rh
Alex-ID
agm005772284
元素数
3
位点数
10
空间群
P-1 (#2)
晶系
triclinic
体积
180.48
ų
晶胞参数 a
8.2212
Å
晶胞参数 b
5.0190
Å
晶胞参数 c
6.3268
Å
α 角
124.83
°
β 角
119.84
°
γ 角
83.48
°

组成

元素组成(原子分数)
组成信息
化学式
TaNb3Rh
Ta
2.00 · 20.0%
Nb
6.00 · 60.0%
Rh
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.1932
eV/atom
形成能
-0.0595
eV/atom
校正后总能量
-99.4221
eV
原始总能量
-99.4221
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0491
eV
费米能级态密度
11.1655
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_5848_spg2

分解产物

Nb7Rh Nb3Rh Ta3Rh

计算时间

2023-07-04 20:35:14.076552

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: agm005772284).

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 agm005772284
data_agm005772284
_cell_length_a     8.22119
_cell_length_b     5.01900
_cell_length_c     6.32677
_cell_angle_alpha  124.82719
_cell_angle_beta   119.83526
_cell_angle_gamma  83.47590
_cell_volume       180.48458
_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 0.66353 0.86926 0.28370 1.00000
  Ta2 Ta 0.33646 0.53071 0.71629 1.00000
  Nb1 Nb 0.10629 0.04896 0.64076 1.00000
  Nb2 Nb 0.78570 0.53172 0.87327 1.00000
  Nb3 Nb 0.47907 0.37783 0.24354 1.00000
  Nb4 Nb 0.52093 0.02215 0.75645 1.00000
  Nb5 Nb 0.21431 0.86828 0.12672 1.00000
  Nb6 Nb 0.89370 0.35104 0.35924 1.00000
  Rh1 Rh 0.13820 0.47010 0.21472 1.00000
  Rh2 Rh 0.86181 0.92995 0.78530 1.00000
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