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Sm8NiIr2

Alexandria ALEX

Alex-ID: agm006019528 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式
Sm8NiIr2
Alex-ID
agm006019528
元素数
3
位点数
11
空间群
Cm (#8)
晶系
monoclinic
体积
313.60
ų
晶胞参数 a
6.3034
Å
晶胞参数 b
7.5246
Å
晶胞参数 c
7.5246
Å
α 角
110.92
°
β 角
101.09
°
γ 角
101.09
°

组成

元素组成（原子分数）
组成信息
化学式
Sm8NiIr2
Sm
8.00 · 72.7%
Ni
1.00 · 9.1%
Ir
2.00 · 18.2%

能量与稳定性

凸包上方能量
0.1347
eV/atom
形成能
-0.2891
eV/atom
校正后总能量
-64.4739
eV
原始总能量
-64.4738
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0096
eV
费米能级态密度
9.9218
总磁矩
0.0004
μB

其他信息

原型 ID

AB2C8_1400_spg5

分解产物

Sm3Ni Sm5Ir2

计算时间

2023-09-28 00:34:56

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: agm006019528).

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 agm006019528
data_agm006019528
_cell_length_a     6.30339
_cell_length_b     7.52457
_cell_length_c     7.52456
_cell_angle_alpha  110.92233
_cell_angle_beta   101.08582
_cell_angle_gamma  101.08583
_cell_volume       313.60447
_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
  Sm1 Sm 0.59644 0.35000 0.08324 1.00000
  Sm2 Sm 0.59644 0.08324 0.35000 1.00000
  Sm3 Sm 0.18158 0.36010 0.36010 1.00000
  Sm4 Sm 0.98409 0.19844 0.79778 1.00000
  Sm5 Sm 0.98409 0.79778 0.19844 1.00000
  Sm6 Sm 0.78820 0.64560 0.64560 1.00000
  Sm7 Sm 0.35690 0.92441 0.65700 1.00000
  Sm8 Sm 0.35690 0.65700 0.92441 1.00000
  Ni1 Ni 0.18641 0.00512 0.00512 1.00000
  Ir1 Ir 0.48431 0.69113 0.32111 1.00000
  Ir2 Ir 0.48431 0.32111 0.69113 1.00000
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