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Sm2Ho5ErTh

Alexandria ALEX

Alex-ID: agm005166604 · 空间群: Cmc2_1 (#36)

基础信息

化学式
Sm2Ho5ErTh
Alex-ID
agm005166604
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
593.83
ų
晶胞参数 a
5.6839
Å
晶胞参数 b
11.1027
Å
晶胞参数 c
9.7342
Å
α 角
90.00
°
β 角
90.00
°
γ 角
104.83
°

组成

元素组成(原子分数)
组成信息
化学式
Sm2Ho5ErTh
Sm
4.00 · 22.2%
Ho
10.00 · 55.6%
Er
2.00 · 11.1%
Th
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.1740
eV/atom
形成能
0.1658
eV/atom
校正后总能量
-85.6647
eV
原始总能量
-85.6647
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
26.0304
总磁矩
0.0001
μB

其他信息

原型 ID

ABC2D5_252_spg36

分解产物

Sm3(Ho2Er)2 Ho2Th Sm2Ho7 Sm

计算时间

2023-01-19 13:52:09.764222

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: agm005166604).

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 agm005166604
data_agm005166604
_cell_length_a     5.68393
_cell_length_b     11.10272
_cell_length_c     9.73423
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.83109
_cell_volume       593.83347
_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 0.88572 0.77144 0.82582 1.00000
  Sm2 Sm 0.13082 0.26164 0.71031 1.00000
  Sm3 Sm 0.11428 0.22856 0.32582 1.00000
  Sm4 Sm 0.86918 0.73836 0.21031 1.00000
  Ho1 Ho 0.39625 0.79250 0.04086 1.00000
  Ho2 Ho 0.73038 0.46076 0.82881 1.00000
  Ho3 Ho 0.47032 0.94064 0.74214 1.00000
  Ho4 Ho 0.30558 0.61116 0.71789 1.00000
  Ho5 Ho 0.98530 0.97060 0.51607 1.00000
  Ho6 Ho 0.60375 0.20750 0.54086 1.00000
  Ho7 Ho 0.26962 0.53924 0.32881 1.00000
  Ho8 Ho 0.52968 0.05936 0.24214 1.00000
  Ho9 Ho 0.69442 0.38884 0.21789 1.00000
  Ho10 Ho 0.01470 0.02940 0.01607 1.00000
  Er1 Er 0.80856 0.61713 0.51678 1.00000
  Er2 Er 0.19144 0.38287 0.01678 1.00000
  Th1 Th 0.59600 0.19200 0.92529 1.00000
  Th2 Th 0.40400 0.80800 0.42529 1.00000
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