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Ac8Sm4Sc

Alexandria ALEX

Alex-ID: agm097330438 · 空间群: P1 (#1)

基础信息

化学式
Ac8Sm4Sc
Alex-ID
agm097330438
元素数
3
位点数
13
空间群
P1 (#1)
晶系
triclinic
体积
523.06
ų
晶胞参数 a
3.8266
Å
晶胞参数 b
12.4896
Å
晶胞参数 c
12.5416
Å
α 角
119.23
°
β 角
89.69
°
γ 角
89.90
°

组成

元素组成(原子分数)
组成信息
化学式
Ac8Sm4Sc
Ac
8.00 · 61.5%
Sm
4.00 · 30.8%
Sc
1.00 · 7.7%

能量与稳定性

凸包上方能量
0.1148
eV/atom
形成能
0.1148
eV/atom
校正后总能量
-56.6004
eV
原始总能量
-56.6004
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
21.7906
总磁矩
-0.0003
μB

其他信息

原型 ID

AB4C8_1756_spg8

分解产物

Ac Sm Sc

计算时间

2025-06-18 16:38:59

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: agm097330438).

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 agm097330438
data_agm097330438
_cell_length_a     3.82664
_cell_length_b     12.48958
_cell_length_c     12.54159
_cell_angle_alpha  119.23107
_cell_angle_beta   89.68870
_cell_angle_gamma  89.89929
_cell_volume       523.05841
_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
  Ac1 Ac 0.81219 0.86334 0.20946 1.00000
  Ac2 Ac 0.80503 0.31255 0.11246 1.00000
  Ac3 Ac 0.80487 0.43216 0.68104 1.00000
  Ac4 Ac 0.77381 0.68703 0.59155 1.00000
  Ac5 Ac 0.32261 0.13815 0.44713 1.00000
  Ac6 Ac 0.30739 0.63859 0.29757 1.00000
  Ac7 Ac 0.30850 0.74543 0.90575 1.00000
  Ac8 Ac 0.31251 0.22660 0.80128 1.00000
  Sm1 Sm 0.82052 0.99093 0.87031 1.00000
  Sm2 Sm 0.81058 0.53510 0.99962 1.00000
  Sm3 Sm 0.28374 0.40036 0.40253 1.00000
  Sm4 Sm 0.82702 0.95182 0.54862 1.00000
  Sc1 Sc 0.31122 0.07794 0.13267 1.00000
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