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Tm2Sc5Cr2

Alexandria ALEX

Alex-ID: agm008933151 · 空间群: C2/m (#12)

基础信息

化学式
Tm2Sc5Cr2
Alex-ID
agm008933151
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
208.67
ų
晶胞参数 a
5.8231
Å
晶胞参数 b
5.8231
Å
晶胞参数 c
9.3002
Å
α 角
64.29
°
β 角
64.29
°
γ 角
48.82
°

组成

元素组成(原子分数)
组成信息
化学式
Tm2Sc5Cr2
Tm
2.00 · 22.2%
Sc
5.00 · 55.6%
Cr
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.1836
eV/atom
形成能
0.1836
eV/atom
校正后总能量
-58.1949
eV
原始总能量
-58.1949
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0012
eV
费米能级态密度
12.7520
总磁矩
5.8184
μB

其他信息

原型 ID

A2B2C5_119_spg12

分解产物

Tm Sc Cr

计算时间

2024-07-13 12:10:51.222066

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: agm008933151).

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 agm008933151
data_agm008933151
_cell_length_a     5.82315
_cell_length_b     5.82315
_cell_length_c     9.30018
_cell_angle_alpha  64.28795
_cell_angle_beta   64.28795
_cell_angle_gamma  48.81600
_cell_volume       208.67198
_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
  Tm1 Tm 0.64885 0.64885 0.63864 1.00000
  Tm2 Tm 0.35115 0.35115 0.36136 1.00000
  Sc1 Sc 0.69900 0.69900 0.23890 1.00000
  Sc2 Sc 0.30100 0.30100 0.76110 1.00000
  Sc3 Sc 0.04935 0.04935 0.12911 1.00000
  Sc4 Sc 0.95065 0.95065 0.87089 1.00000
  Sc5 Sc 0.00000 0.00000 0.50000 1.00000
  Cr1 Cr 0.65373 0.65373 0.95300 1.00000
  Cr2 Cr 0.34627 0.34627 0.04700 1.00000
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