Pm9Sm11Ho4

Alexandria ALEX

Alex-ID: agm005751291 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式

Pm9Sm11Ho4

Alex-ID

agm005751291

元素数

位点数

空间群

Cmmm (#65)

晶系

orthorhombic

体积

814.39

Å³

晶胞参数 a

3.6843

晶胞参数 b

15.5552

晶胞参数 c

15.5552

α 角

114.00

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

Pm9Sm11Ho4

9.00 · 37.5%

11.00 · 45.8%

4.00 · 16.7%

能量与稳定性

凸包上方能量

0.0609

eV/atom

形成能

0.0575

eV/atom

校正后总能量

-111.6483

原始总能量

-111.6483

电子结构

间接带隙

0.0000

直接带隙

0.0070

费米能级态密度

32.2060

总磁矩

0.0000

μB

其他信息

原型 ID

A4B9C11_1_spg65

分解产物

PmSm2 Pm3SmHo4 Pm

计算时间

2023-07-11 05:41:20.561313

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: agm005751291).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005751291
data_agm005751291
_cell_length_a     3.68427
_cell_length_b     15.55525
_cell_length_c     15.55525
_cell_angle_alpha  114.00175
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       814.38554
_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
  Pm1 Pm 0.50000 0.62730 0.16564 1.00000
  Pm2 Pm 0.50000 0.37270 0.83436 1.00000
  Pm3 Pm 0.50000 0.16564 0.62730 1.00000
  Pm4 Pm 0.50000 0.83436 0.37270 1.00000
  Pm5 Pm 0.50000 0.78735 0.93756 1.00000
  Pm6 Pm 0.50000 0.21265 0.06244 1.00000
  Pm7 Pm 0.50000 0.93756 0.78735 1.00000
  Pm8 Pm 0.50000 0.06244 0.21265 1.00000
  Pm9 Pm 0.50000 0.50000 0.50000 1.00000
  Sm1 Sm 0.00000 0.59710 0.95838 1.00000
  Sm2 Sm 0.00000 0.40290 0.04162 1.00000
  Sm3 Sm 0.00000 0.95838 0.59710 1.00000
  Sm4 Sm 0.00000 0.04162 0.40290 1.00000
  Sm5 Sm 0.00000 0.63008 0.36992 1.00000
  Sm6 Sm 0.00000 0.36992 0.63008 1.00000
  Sm7 Sm 0.00000 0.83587 0.16413 1.00000
  Sm8 Sm 0.00000 0.16413 0.83587 1.00000
  Sm9 Sm 0.00000 0.00000 0.00000 1.00000
  Sm10 Sm 0.00000 0.71126 0.71126 1.00000
  Sm11 Sm 0.00000 0.28874 0.28874 1.00000
  Ho1 Ho 0.50000 0.55780 0.75980 1.00000
  Ho2 Ho 0.50000 0.44220 0.24020 1.00000
  Ho3 Ho 0.50000 0.75980 0.55780 1.00000
  Ho4 Ho 0.50000 0.24020 0.44220 1.00000

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