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AcSm(HoP2)2

Alexandria ALEX

Alex-ID: agm004864516 · 空间群: P2/m (#10)

基础信息

化学式
AcSm(HoP2)2
Alex-ID
agm004864516
元素数
4
位点数
8
空间群
P2/m (#10)
晶系
monoclinic
体积
200.48
ų
晶胞参数 a
4.1370
Å
晶胞参数 b
7.1655
Å
晶胞参数 c
7.1700
Å
α 角
70.60
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
AcSm(HoP2)2
Ac
1.00 · 12.5%
Sm
1.00 · 12.5%
Ho
2.00 · 25.0%
P
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0479
eV/atom
形成能
-1.5187
eV/atom
校正后总能量
-51.7779
eV
原始总能量
-51.7779
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0188
eV
费米能级态密度
0.7880
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_343_spg10

分解产物

AcP SmP HoP

计算时间

2023-01-28 07:53:37.753539

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: agm004864516).

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 agm004864516
data_agm004864516
_cell_length_a     4.13699
_cell_length_b     7.16546
_cell_length_c     7.16997
_cell_angle_alpha  70.60352
_cell_angle_beta   89.99972
_cell_angle_gamma  89.99968
_cell_volume       200.47916
_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 0.50000 0.50000 1.00000 1.00000
  Sm1 Sm 0.00000 0.49999 0.50000 1.00000
  Ho1 Ho 0.00000 0.00000 1.00000 1.00000
  Ho2 Ho 0.50000 0.00000 0.50000 1.00000
  P1 P 0.00000 0.76923 0.73570 1.00000
  P2 P 1.00000 0.23077 0.26430 1.00000
  P3 P 0.50000 0.76288 0.25320 1.00000
  P4 P 0.50000 0.23713 0.74679 1.00000
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