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Ta3NiIr3

Alexandria ALEX

Alex-ID: agm005991883 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Ta3NiIr3
Alex-ID
agm005991883
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
233.34
ų
晶胞参数 a
5.7944
Å
晶胞参数 b
5.7944
Å
晶胞参数 c
6.9531
Å
α 角
90.09
°
β 角
90.09
°
γ 角
88.27
°

组成

元素组成（原子分数）
组成信息
化学式
Ta3NiIr3
Ta
6.00 · 42.9%
Ni
2.00 · 14.3%
Ir
6.00 · 42.9%

能量与稳定性

凸包上方能量
0.3056
eV/atom
形成能
-0.2563
eV/atom
校正后总能量
-139.4377
eV
原始总能量
-139.4377
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0631
eV
费米能级态密度
10.3736
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C3_294_spg65

分解产物

TaNi2Ir TaIr

计算时间

2023-08-06 11:34:50.372466

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: agm005991883).

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 agm005991883
data_agm005991883
_cell_length_a     5.79436
_cell_length_b     5.79436
_cell_length_c     6.95314
_cell_angle_alpha  90.08762
_cell_angle_beta   90.08762
_cell_angle_gamma  88.27114
_cell_volume       233.34248
_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 0.00049 0.00049 0.75926 1.00000
  Ta2 Ta 0.48819 0.02214 0.24466 1.00000
  Ta3 Ta 0.02214 0.48819 0.24466 1.00000
  Ta4 Ta 0.51181 0.97786 0.75534 1.00000
  Ta5 Ta 0.97786 0.51181 0.75534 1.00000
  Ta6 Ta 0.99951 0.99951 0.24074 1.00000
  Ni1 Ni 0.28150 0.28150 0.97070 1.00000
  Ni2 Ni 0.71850 0.71850 0.02930 1.00000
  Ir1 Ir 0.25684 0.25684 0.51852 1.00000
  Ir2 Ir 0.26590 0.73410 0.50000 1.00000
  Ir3 Ir 0.73410 0.26590 0.50000 1.00000
  Ir4 Ir 0.26305 0.73695 1.00000 1.00000
  Ir5 Ir 0.73695 0.26305 0.00000 1.00000
  Ir6 Ir 0.74316 0.74316 0.48148 1.00000
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