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Ta2NbRh2

Alexandria ALEX

Alex-ID: agm003003236 · 空间群: P4/mbm (#127)

Alexandria Database API

基础信息

化学式
Ta2NbRh2
Alex-ID
agm003003236
元素数
3
位点数
10
空间群
P4/mbm (#127)
晶系
tetragonal
体积
170.97
ų
晶胞参数 a
7.6250
Å
晶胞参数 b
7.6250
Å
晶胞参数 c
2.9406
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
Ta2NbRh2
Nb
2.00 · 20.0%
Rh
4.00 · 40.0%
Ta
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.1828
eV/atom
形成能
-0.2296
eV/atom
校正后总能量
-99.2522
eV
原始总能量
-99.2522
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
9.0777
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2_10_spg127

分解产物

Nb3Rh Ta3Rh TaRh2

计算时间

2017-11-05 10:23:08

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: agm003003236).

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 agm003003236
data_agm003003236
_cell_length_a     7.62502
_cell_length_b     7.62502
_cell_length_c     2.94063
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       170.97108
_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 0.00000 0.00000 1.00000
  Nb2 Nb 0.50000 0.50000 0.00000 1.00000
  Rh1 Rh 0.13812 0.63812 0.50000 1.00000
  Rh2 Rh 0.63812 0.86188 0.50000 1.00000
  Rh3 Rh 0.86188 0.36188 0.50000 1.00000
  Rh4 Rh 0.36188 0.13812 0.50000 1.00000
  Ta1 Ta 0.33990 0.83990 0.00000 1.00000
  Ta2 Ta 0.83990 0.66010 0.00000 1.00000
  Ta3 Ta 0.66010 0.16010 0.00000 1.00000
  Ta4 Ta 0.16010 0.33990 0.00000 1.00000
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