导航

HEAS Data Platform · 材料科学计算数据库

TaNb2Ir5Os

Alexandria ALEX

Alex-ID: agm005176808 · 空间群: I4/mcm (#140)

基础信息

化学式
TaNb2Ir5Os
Alex-ID
agm005176808
元素数
4
位点数
18
空间群
I4/mcm (#140)
晶系
tetragonal
体积
306.50
ų
晶胞参数 a
7.5399
Å
晶胞参数 b
7.5399
Å
晶胞参数 c
7.5823
Å
α 角
119.82
°
β 角
119.82
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
TaNb2Ir5Os
Ta
2.00 · 11.1%
Nb
4.00 · 22.2%
Ir
10.00 · 55.6%
Os
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.8347
eV/atom
形成能
0.2905
eV/atom
校正后总能量
-169.8240
eV
原始总能量
-169.8240
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0100
eV
费米能级态密度
18.3169
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_275_spg140

分解产物

Nb3Os2 TaIr2Os Ta3NbIr12 NbIr3

计算时间

2023-01-16 12:09:17.656891

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: agm005176808).

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 agm005176808
data_agm005176808
_cell_length_a     7.53995
_cell_length_b     7.53995
_cell_length_c     7.58229
_cell_angle_alpha  119.81547
_cell_angle_beta   119.81547
_cell_angle_gamma  90.00000
_cell_volume       306.49745
_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 0.25000 0.25000 0.50000 1.00000
  Ta2 Ta 0.75000 0.75000 0.50000 1.00000
  Nb1 Nb 0.11403 0.38597 0.00000 1.00000
  Nb2 Nb 0.61403 0.11403 1.00000 1.00000
  Nb3 Nb 0.38597 0.88597 0.00000 1.00000
  Nb4 Nb 0.88597 0.61403 0.00000 1.00000
  Ir1 Ir 0.93539 0.43539 0.26218 1.00000
  Ir2 Ir 0.67321 0.17321 0.73782 1.00000
  Ir3 Ir 0.06461 0.56461 0.73782 1.00000
  Ir4 Ir 0.17321 0.06461 0.73782 1.00000
  Ir5 Ir 0.56461 0.67321 0.73782 1.00000
  Ir6 Ir 0.82679 0.93539 0.26218 1.00000
  Ir7 Ir 0.43539 0.32679 0.26218 1.00000
  Ir8 Ir 0.32679 0.82679 0.26218 1.00000
  Ir9 Ir 0.50000 0.50000 0.00000 1.00000
  Ir10 Ir 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.25000 0.75000 0.50000 1.00000
  Os2 Os 0.75000 0.25000 0.50000 1.00000
获取直接链接