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Sm6Tm5Mg

Alexandria ALEX

Alex-ID: agm006114300 · 空间群: C2/m (#12)

基础信息

化学式
Sm6Tm5Mg
Alex-ID
agm006114300
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
375.67
ų
晶胞参数 a
6.1407
Å
晶胞参数 b
7.9039
Å
晶胞参数 c
7.9039
Å
α 角
84.81
°
β 角
97.72
°
γ 角
97.72
°

组成

元素组成(原子分数)
组成信息
化学式
Sm6Tm5Mg
Mg
1.00 · 8.3%
Tm
5.00 · 41.7%
Sm
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0455
eV/atom
形成能
0.0267
eV/atom
校正后总能量
-51.9733
eV
原始总能量
-51.9733
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
14.1257
总磁矩
0.0001
μB

其他信息

原型 ID

AB5C6_48_spg12

分解产物

SmTm2 Sm SmMg

计算时间

2023-09-01 04:20:40.535905

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: agm006114300).

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 agm006114300
data_agm006114300
_cell_length_a     6.14074
_cell_length_b     7.90387
_cell_length_c     7.90386
_cell_angle_alpha  84.81345
_cell_angle_beta   97.72011
_cell_angle_gamma  97.72012
_cell_volume       375.67214
_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
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.50000 0.83386 0.16614 1.00000
  Tm2 Tm 1.00000 0.66558 0.33442 1.00000
  Tm3 Tm 0.50000 0.50000 0.50000 1.00000
  Tm4 Tm 0.00000 0.33442 0.66558 1.00000
  Tm5 Tm 0.50000 0.16614 0.83386 1.00000
  Sm1 Sm 0.74681 0.91912 0.58520 1.00000
  Sm2 Sm 0.25319 0.41480 0.08088 1.00000
  Sm3 Sm 0.24994 0.74824 0.74824 1.00000
  Sm4 Sm 0.75006 0.25176 0.25176 1.00000
  Sm5 Sm 0.74681 0.58520 0.91912 1.00000
  Sm6 Sm 0.25319 0.08088 0.41480 1.00000
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