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SmCr2C3

Alexandria ALEX

Alex-ID: agm005689952 · 空间群: Cmcm (#63)

基础信息

化学式
SmCr2C3
Alex-ID
agm005689952
元素数
3
位点数
12
空间群
Cmcm (#63)
晶系
orthorhombic
体积
152.11
ų
晶胞参数 a
4.8742
Å
晶胞参数 b
6.5990
Å
晶胞参数 c
5.7664
Å
α 角
124.90
°
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
SmCr2C3
Sm
2.00 · 16.7%
Cr
4.00 · 33.3%
C
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.2309
eV/atom
形成能
0.0568
eV/atom
校正后总能量
-102.6025
eV
原始总能量
-102.6024
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0009
eV
费米能级态密度
7.7041
总磁矩
0.0067
μB

其他信息

原型 ID

AB2C3_1009_spg63

分解产物

Cr3C2 Sm2Cr2C3 C

计算时间

2023-08-07 08:44:31.619247

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: agm005689952).

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 agm005689952
data_agm005689952
_cell_length_a     4.87420
_cell_length_b     6.59898
_cell_length_c     5.76635
_cell_angle_alpha  124.90360
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       152.10961
_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 0.75000 0.29538 0.59077 1.00000
  Sm2 Sm 0.25000 0.70462 0.40923 1.00000
  Cr1 Cr 0.50000 0.18782 1.00000 1.00000
  Cr2 Cr 0.50000 0.81218 0.00000 1.00000
  Cr3 Cr 0.00000 0.81218 0.00000 1.00000
  Cr4 Cr 0.00000 0.18782 1.00000 1.00000
  C1 C 0.25000 0.52802 0.83891 1.00000
  C2 C 0.75000 0.47198 0.16109 1.00000
  C3 C 0.75000 0.68912 0.16109 1.00000
  C4 C 0.25000 0.31088 0.83891 1.00000
  C5 C 0.25000 0.09266 0.18531 1.00000
  C6 C 0.75000 0.90734 0.81469 1.00000
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