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NdTaNbRu2

Alexandria ALEX

Alex-ID: agm005020249 · 空间群: I-4m2 (#119)

基础信息

化学式
NdTaNbRu2
Alex-ID
agm005020249
元素数
4
位点数
5
空间群
I-4m2 (#119)
晶系
tetragonal
体积
103.92
ų
晶胞参数 a
4.3961
Å
晶胞参数 b
4.3961
Å
晶胞参数 c
6.2111
Å
α 角
110.73
°
β 角
110.73
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
NdTaNbRu2
Nd
1.00 · 20.0%
Ta
1.00 · 20.0%
Nb
1.00 · 20.0%
Ru
2.00 · 40.0%

能量与稳定性

凸包上方能量
0.0473
eV/atom
形成能
-0.2438
eV/atom
校正后总能量
-46.4656
eV
原始总能量
-46.4655
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
3.5010
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD2_3_spg107

分解产物

TaNbRu NdTa2Ru3 Nb3Ru Nd7Ru3

计算时间

2022-07-04 16:05:40.567063

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: agm005020249).

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 agm005020249
data_agm005020249
_cell_length_a     4.39612
_cell_length_b     4.39612
_cell_length_c     6.21109
_cell_angle_alpha  110.72559
_cell_angle_beta   110.72559
_cell_angle_gamma  90.00000
_cell_volume       103.91978
_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
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Ta1 Ta 0.25000 0.75000 0.50000 1.00000
  Nb1 Nb 0.75000 0.25000 0.50000 1.00000
  Ru1 Ru 0.62174 0.62174 0.24348 1.00000
  Ru2 Ru 0.37826 0.37826 0.75652 1.00000
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