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PrSm6Ho5

Alexandria ALEX

Alex-ID: agm006118963 · 空间群: Immm (#71)

基础信息

化学式
PrSm6Ho5
Alex-ID
agm006118963
元素数
3
位点数
12
空间群
Immm (#71)
晶系
orthorhombic
体积
392.77
ų
晶胞参数 a
5.0832
Å
晶胞参数 b
10.1407
Å
晶胞参数 c
9.4995
Å
α 角
122.26
°
β 角
105.54
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
PrSm6Ho5
Pr
1.00 · 8.3%
Ho
5.00 · 41.7%
Sm
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0258
eV/atom
形成能
0.0218
eV/atom
校正后总能量
-55.7558
eV
原始总能量
-55.7558
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0013
eV
费米能级态密度
17.0202
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_50_spg71

分解产物

Sm2Ho7 PrSm4 Sm

计算时间

2023-09-04 02:43:30.992423

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: agm006118963).

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 agm006118963
data_agm006118963
_cell_length_a     5.08317
_cell_length_b     10.14073
_cell_length_c     9.49947
_cell_angle_alpha  122.25917
_cell_angle_beta   105.53559
_cell_angle_gamma  90.00078
_cell_volume       392.76630
_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
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.66786 0.16772 0.33541 1.00000
  Ho2 Ho 0.33313 0.33301 0.66604 1.00000
  Ho3 Ho 0.00000 0.50000 0.00000 1.00000
  Ho4 Ho 0.66687 0.66699 0.33396 1.00000
  Ho5 Ho 0.33214 0.83228 0.66459 1.00000
  Sm1 Sm 0.83299 0.58145 0.66595 1.00000
  Sm2 Sm 0.83300 0.08449 0.66595 1.00000
  Sm3 Sm 0.50000 0.74733 0.00001 1.00000
  Sm4 Sm 0.50000 0.25267 0.99999 1.00000
  Sm5 Sm 0.16700 0.91551 0.33405 1.00000
  Sm6 Sm 0.16701 0.41855 0.33405 1.00000
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