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Sc2CuNi(BIr2)2

Alexandria ALEX

Alex-ID: agm011363463 · 空间群: P2/m (#10)

基础信息

化学式
Sc2CuNi(BIr2)2
Alex-ID
agm011363463
元素数
5
位点数
20
空间群
P2/m (#10)
晶系
monoclinic
体积
265.77
ų
晶胞参数 a
3.0478
Å
晶胞参数 b
9.5089
Å
晶胞参数 c
9.1728
Å
α 角
91.29
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Sc2CuNi(BIr2)2
Sc
4.00 · 20.0%
Cu
2.00 · 10.0%
Ni
2.00 · 10.0%
B
4.00 · 20.0%
Ir
8.00 · 40.0%

能量与稳定性

凸包上方能量
0.0907
eV/atom
形成能
-0.5670
eV/atom
校正后总能量
-154.1507
eV
原始总能量
-154.1507
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0225
eV
费米能级态密度
10.5452
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D2E4_11_spg10

分解产物

Sc2CuB2Ir5 Sc3B2Ir5 Sc2BIr6 Ni2B Cu

计算时间

2024-05-11 01:48:42.633090

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: agm011363463).

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 agm011363463
data_agm011363463
_cell_length_a     3.04779
_cell_length_b     9.50891
_cell_length_c     9.17283
_cell_angle_alpha  91.28832
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       265.77227
_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
  Sc1 Sc 0.00000 0.85173 0.29107 1.00000
  Sc2 Sc 0.00000 0.14827 0.70893 1.00000
  Sc3 Sc 0.00000 0.64815 0.79977 1.00000
  Sc4 Sc 0.00000 0.35185 0.20023 1.00000
  Cu1 Cu 0.50000 0.28249 0.45554 1.00000
  Cu2 Cu 0.50000 0.71751 0.54446 1.00000
  Ni1 Ni 0.00000 0.50000 0.50000 1.00000
  Ni2 Ni 0.00000 0.00000 0.00000 1.00000
  B1 B 0.00000 0.36770 0.87980 1.00000
  B2 B 0.00000 0.63230 0.12020 1.00000
  B3 B 0.00000 0.12647 0.37938 1.00000
  B4 B 0.00000 0.87353 0.62062 1.00000
  Ir1 Ir 0.50000 0.21908 0.95445 1.00000
  Ir2 Ir 0.50000 0.78092 0.04555 1.00000
  Ir3 Ir 0.50000 0.40670 0.71149 1.00000
  Ir4 Ir 0.50000 0.59330 0.28851 1.00000
  Ir5 Ir 0.50000 0.89810 0.78217 1.00000
  Ir6 Ir 0.50000 0.10190 0.21783 1.00000
  Ir7 Ir 0.50000 0.00000 0.50000 1.00000
  Ir8 Ir 0.50000 0.50000 0.00000 1.00000
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