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Sc3Cr4RhN8

Alexandria ALEX

Alex-ID: agm044367274 · 空间群: R-3m (#166)

基础信息

化学式
Sc3Cr4RhN8
Alex-ID
agm044367274
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
159.98
ų
晶胞参数 a
6.0752
Å
晶胞参数 b
6.0752
Å
晶胞参数 c
6.0752
Å
α 角
60.40
°
β 角
60.40
°
γ 角
60.40
°

组成

元素组成(原子分数)
组成信息
化学式
Sc3Cr4RhN8
Sc
3.00 · 18.8%
Cr
4.00 · 25.0%
Rh
1.00 · 6.3%
N
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.1387
eV/atom
形成能
-1.0279
eV/atom
校正后总能量
-144.9057
eV
原始总能量
-144.9057
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0351
eV
费米能级态密度
7.9574
总磁矩
11.6271
μB

其他信息

原型 ID

AB3C4D8_63_spg12

分解产物

CrN2 ScN CrN Rh

计算时间

2024-08-08 02:55:49.545662

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: agm044367274).

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 agm044367274
data_agm044367274
_cell_length_a     6.07521
_cell_length_b     6.07521
_cell_length_c     6.07521
_cell_angle_alpha  60.39913
_cell_angle_beta   60.39913
_cell_angle_gamma  60.39913
_cell_volume       159.98234
_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 0.50000 0.00000 1.00000
  Sc2 Sc 0.00000 0.00000 0.50000 1.00000
  Sc3 Sc 0.50000 0.00000 0.00000 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Cr2 Cr 0.00000 0.50000 0.50000 1.00000
  Cr3 Cr 0.50000 0.00000 0.50000 1.00000
  Cr4 Cr 0.50000 0.50000 0.00000 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
  N1 N 0.75532 0.75532 0.26202 1.00000
  N2 N 0.75532 0.26202 0.75532 1.00000
  N3 N 0.74472 0.74472 0.74472 1.00000
  N4 N 0.26202 0.75532 0.75532 1.00000
  N5 N 0.73798 0.24468 0.24468 1.00000
  N6 N 0.25528 0.25528 0.25528 1.00000
  N7 N 0.24468 0.73798 0.24468 1.00000
  N8 N 0.24468 0.24468 0.73798 1.00000
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