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Pm2Y5HoTm

Alexandria ALEX

Alex-ID: agm005154334 · 空间群: I4/mcm (#140)

基础信息

化学式
Pm2Y5HoTm
Alex-ID
agm005154334
元素数
4
位点数
18
空间群
I4/mcm (#140)
晶系
tetragonal
体积
585.10
ų
晶胞参数 a
8.6286
Å
晶胞参数 b
8.6286
Å
晶胞参数 c
9.9491
Å
α 角
115.70
°
β 角
115.70
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pm2Y5HoTm
Pm
4.00 · 22.2%
Y
10.00 · 55.6%
Ho
2.00 · 11.1%
Tm
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.2746
eV/atom
形成能
0.2660
eV/atom
校正后总能量
-96.9448
eV
原始总能量
-96.9448
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
24.9328
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_205_spg140

分解产物

HoTm5 PmHo8 Y5Ho PmY2

计算时间

2023-01-19 16:59:12.335175

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: agm005154334).

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 agm005154334
data_agm005154334
_cell_length_a     8.62857
_cell_length_b     8.62857
_cell_length_c     9.94912
_cell_angle_alpha  115.69845
_cell_angle_beta   115.69845
_cell_angle_gamma  90.00000
_cell_volume       585.09668
_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 0.11728 0.38272 0.00000 1.00000
  Pm2 Pm 0.61728 0.11728 1.00000 1.00000
  Pm3 Pm 0.38272 0.88272 0.00000 1.00000
  Pm4 Pm 0.88272 0.61728 0.00000 1.00000
  Y1 Y 0.92834 0.42834 0.27934 1.00000
  Y2 Y 0.64900 0.14900 0.72066 1.00000
  Y3 Y 0.07166 0.57166 0.72066 1.00000
  Y4 Y 0.14900 0.07166 0.72066 1.00000
  Y5 Y 0.57166 0.64900 0.72066 1.00000
  Y6 Y 0.85100 0.92834 0.27934 1.00000
  Y7 Y 0.42834 0.35100 0.27934 1.00000
  Y8 Y 0.35100 0.85100 0.27934 1.00000
  Y9 Y 0.50000 0.50000 0.00000 1.00000
  Y10 Y 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.25000 0.25000 0.50000 1.00000
  Ho2 Ho 0.75000 0.75000 0.50000 1.00000
  Tm1 Tm 0.25000 0.75000 0.50000 1.00000
  Tm2 Tm 0.75000 0.25000 0.50000 1.00000
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