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Sc2CrB2Ir4Rh

Alexandria ALEX

Alex-ID: agm011362820 · 空间群: P4/mbm (#127)

Alexandria Database API

基础信息

化学式
Sc2CrB2Ir4Rh
Alex-ID
agm011362820
元素数
5
位点数
20
空间群
P4/mbm (#127)
晶系
tetragonal
体积
271.13
ų
晶胞参数 a
9.3762
Å
晶胞参数 b
9.3762
Å
晶胞参数 c
3.0840
Å
α 角
90.00
°
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
Sc2CrB2Ir4Rh
Sc
4.00 · 20.0%
Cr
2.00 · 10.0%
B
4.00 · 20.0%
Ir
8.00 · 40.0%
Rh
2.00 · 10.0%

能量与稳定性

凸包上方能量
0.0449
eV/atom
形成能
-0.6982
eV/atom
校正后总能量
-170.8374
eV
原始总能量
-170.8374
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0047
eV
费米能级态密度
11.5492
总磁矩
5.4317
μB

其他信息

原型 ID

ABC2D2E4_44_spg127

分解产物

Sc2BIr6 CrB Sc3B2Ir5 Sc2B(Ir2Rh)2 Sc3Ir2Rh

计算时间

2024-07-20 07:13:07.760442

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: agm011362820).

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 agm011362820
data_agm011362820
_cell_length_a     9.37624
_cell_length_b     9.37624
_cell_length_c     3.08402
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       271.12857
_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 0.17556 0.67556 0.00000 1.00000
  Sc2 Sc 0.82444 0.32444 0.00000 1.00000
  Sc3 Sc 0.67556 0.82444 0.00000 1.00000
  Sc4 Sc 0.32444 0.17556 0.00000 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Cr2 Cr 0.50000 0.50000 0.00000 1.00000
  B1 B 0.62413 0.12413 0.00000 1.00000
  B2 B 0.37587 0.87587 0.00000 1.00000
  B3 B 0.12413 0.37587 0.00000 1.00000
  B4 B 0.87587 0.62413 0.00000 1.00000
  Ir1 Ir 0.07036 0.21751 0.50000 1.00000
  Ir2 Ir 0.92964 0.78249 0.50000 1.00000
  Ir3 Ir 0.57036 0.28249 0.50000 1.00000
  Ir4 Ir 0.42964 0.71751 0.50000 1.00000
  Ir5 Ir 0.78249 0.07036 0.50000 1.00000
  Ir6 Ir 0.21751 0.92964 0.50000 1.00000
  Ir7 Ir 0.71751 0.57036 0.50000 1.00000
  Ir8 Ir 0.28249 0.42964 0.50000 1.00000
  Rh1 Rh 0.00000 0.50000 0.50000 1.00000
  Rh2 Rh 0.50000 0.00000 0.50000 1.00000
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