Ni3Ir6Os

Alexandria ALEX

Alex-ID: agm006010847 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Ni3Ir6Os

Alex-ID

agm006010847

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

278.89

Å³

晶胞参数 a

2.6986

晶胞参数 b

5.0980

晶胞参数 c

21.4421

α 角

97.91

β 角

100.51

γ 角

75.00

组成

元素组成（原子分数）

组成信息

化学式

Ni3Ir6Os

6.00 · 30.0%

12.00 · 60.0%

2.00 · 10.0%

能量与稳定性

凸包上方能量

0.2061

eV/atom

形成能

0.1824

eV/atom

校正后总能量

-159.8468

原始总能量

-159.8468

电子结构

间接带隙

0.0000

直接带隙

0.0051

费米能级态密度

29.3795

总磁矩

2.8538

μB

其他信息

原型 ID

AB3C6_1332_spg2

分解产物

Ir8Os IrOs5 NiIr

计算时间

2023-10-12 08:35:58

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: agm006010847).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm006010847
data_agm006010847
_cell_length_a     2.69863
_cell_length_b     5.09804
_cell_length_c     21.44212
_cell_angle_alpha  97.91009
_cell_angle_beta   100.50738
_cell_angle_gamma  74.99754
_cell_volume       278.88958
_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
  Ni1 Ni 0.67269 0.00282 0.79964 1.00000
  Ni2 Ni 0.50000 0.50000 0.00000 1.00000
  Ni3 Ni 0.32731 0.99718 0.20036 1.00000
  Ni4 Ni 0.76390 0.36497 0.29218 1.00000
  Ni5 Ni 0.00000 0.00000 0.50000 1.00000
  Ni6 Ni 0.23610 0.63503 0.70782 1.00000
  Ir1 Ir 0.49664 0.69709 0.90115 1.00000
  Ir2 Ir 0.50483 0.80531 0.61155 1.00000
  Ir3 Ir 0.04920 0.52475 0.20051 1.00000
  Ir4 Ir 0.95080 0.47525 0.79949 1.00000
  Ir5 Ir 0.49517 0.19469 0.38845 1.00000
  Ir6 Ir 0.50336 0.30291 0.09885 1.00000
  Ir7 Ir 0.78425 0.67045 0.40314 1.00000
  Ir8 Ir 0.76219 0.78114 0.09637 1.00000
  Ir9 Ir 0.95185 0.14918 0.69637 1.00000
  Ir10 Ir 0.04815 0.85082 0.30363 1.00000
  Ir11 Ir 0.23781 0.21886 0.90364 1.00000
  Ir12 Ir 0.21575 0.32955 0.59686 1.00000
  Os1 Os 0.50000 0.50000 0.50000 1.00000
  Os2 Os 0.00000 0.00000 0.00000 1.00000

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