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Pm12Y5Sc2

Alexandria ALEX

Alex-ID: agm005647802 · 空间群: P-1 (#2)

基础信息

化学式
Pm12Y5Sc2
Alex-ID
agm005647802
元素数
3
位点数
19
空间群
P-1 (#2)
晶系
triclinic
体积
630.38
ų
晶胞参数 a
6.7629
Å
晶胞参数 b
9.0133
Å
晶胞参数 c
12.5761
Å
α 角
110.81
°
β 角
110.23
°
γ 角
100.50
°

组成

元素组成(原子分数)
组成信息
化学式
Pm12Y5Sc2
Pm
12.00 · 63.2%
Y
5.00 · 26.3%
Sc
2.00 · 10.5%

能量与稳定性

凸包上方能量
0.1192
eV/atom
形成能
0.1150
eV/atom
校正后总能量
-99.8008
eV
原始总能量
-99.8008
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
30.7295
总磁矩
0.0002
μB

其他信息

原型 ID

A2B5C12_512_spg2

分解产物

Pm5Y PmY2 Sc

计算时间

2023-06-26 10:15:27.815110

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: agm005647802).

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 agm005647802
data_agm005647802
_cell_length_a     6.76291
_cell_length_b     9.01333
_cell_length_c     12.57605
_cell_angle_alpha  110.81340
_cell_angle_beta   110.23127
_cell_angle_gamma  100.49616
_cell_volume       630.37983
_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 0.86353 0.00709 0.75647 1.00000
  Pm2 Pm 0.40069 0.77919 0.41160 1.00000
  Pm3 Pm 0.88507 0.83021 0.38507 1.00000
  Pm4 Pm 0.32304 0.34789 0.20256 1.00000
  Pm5 Pm 0.85943 0.44960 0.22334 1.00000
  Pm6 Pm 0.57753 0.70922 0.07408 1.00000
  Pm7 Pm 0.42247 0.29078 0.92592 1.00000
  Pm8 Pm 0.67696 0.65211 0.79744 1.00000
  Pm9 Pm 0.14057 0.55040 0.77666 1.00000
  Pm10 Pm 0.59931 0.22081 0.58840 1.00000
  Pm11 Pm 0.11493 0.16979 0.61493 1.00000
  Pm12 Pm 0.13647 0.99291 0.24353 1.00000
  Y1 Y 0.77200 0.56275 0.51574 1.00000
  Y2 Y 0.68708 0.12379 0.29837 1.00000
  Y3 Y 0.00000 0.50000 0.00000 1.00000
  Y4 Y 0.31292 0.87621 0.70163 1.00000
  Y5 Y 0.22800 0.43725 0.48426 1.00000
  Sc1 Sc 0.76455 0.05267 0.01174 1.00000
  Sc2 Sc 0.23545 0.94733 0.98826 1.00000
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