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Sm4Ho3Th2

Alexandria ALEX

Alex-ID: agm005652709 · 空间群: C2/c (#15)

基础信息

化学式
Sm4Ho3Th2
Alex-ID
agm005652709
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
585.76
ų
晶胞参数 a
6.1678
Å
晶胞参数 b
10.0397
Å
晶胞参数 c
10.0397
Å
α 角
71.92
°
β 角
83.83
°
γ 角
83.83
°

组成

元素组成(原子分数)
组成信息
化学式
Sm4Ho3Th2
Sm
8.00 · 44.4%
Ho
6.00 · 33.3%
Th
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.1307
eV/atom
形成能
0.1220
eV/atom
校正后总能量
-92.7532
eV
原始总能量
-92.7532
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0040
eV
费米能级态密度
28.1791
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C4_295_spg15

分解产物

Ho2Th HoTh Sm

计算时间

2023-06-28 20:54:09.805319

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: agm005652709).

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 agm005652709
data_agm005652709
_cell_length_a     6.16782
_cell_length_b     10.03974
_cell_length_c     10.03974
_cell_angle_alpha  71.91814
_cell_angle_beta   83.83345
_cell_angle_gamma  83.83346
_cell_volume       585.76399
_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 0.51695 0.08732 0.81232 1.00000
  Sm2 Sm 0.98305 0.18768 0.91268 1.00000
  Sm3 Sm 0.48305 0.91268 0.18768 1.00000
  Sm4 Sm 0.01695 0.81232 0.08732 1.00000
  Sm5 Sm 0.65293 0.84947 0.58279 1.00000
  Sm6 Sm 0.84707 0.41721 0.15053 1.00000
  Sm7 Sm 0.34707 0.15053 0.41721 1.00000
  Sm8 Sm 0.15293 0.58279 0.84947 1.00000
  Ho1 Ho 0.08247 0.94044 0.72163 1.00000
  Ho2 Ho 0.41753 0.27837 0.05956 1.00000
  Ho3 Ho 0.91753 0.05956 0.27837 1.00000
  Ho4 Ho 0.58247 0.72163 0.94044 1.00000
  Ho5 Ho 0.25000 0.39212 0.60788 1.00000
  Ho6 Ho 0.75000 0.60788 0.39212 1.00000
  Th1 Th 0.18869 0.74776 0.47190 1.00000
  Th2 Th 0.31131 0.52810 0.25224 1.00000
  Th3 Th 0.81131 0.25224 0.52810 1.00000
  Th4 Th 0.68869 0.47190 0.74776 1.00000
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