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PmDy5Y2Th

Alexandria ALEX

Alex-ID: agm005154530 · 空间群: Cmc2_1 (#36)

基础信息

化学式
PmDy5Y2Th
Alex-ID
agm005154530
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
600.29
ų
晶胞参数 a
5.7262
Å
晶胞参数 b
11.0501
Å
晶胞参数 c
9.8225
Å
α 角
90.00
°
β 角
90.00
°
γ 角
105.02
°

组成

元素组成(原子分数)
组成信息
化学式
PmDy5Y2Th
Pm
2.00 · 11.1%
Dy
10.00 · 55.6%
Y
4.00 · 22.2%
Th
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.1684
eV/atom
形成能
0.1614
eV/atom
校正后总能量
-93.3308
eV
原始总能量
-93.3308
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0125
eV
费米能级态密度
23.6115
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_252_spg36

分解产物

Dy2Th Pm2DyY6 PmDy8

计算时间

2023-01-19 15:29:42.408487

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: agm005154530).

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 agm005154530
data_agm005154530
_cell_length_a     5.72615
_cell_length_b     11.05007
_cell_length_c     9.82247
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.01668
_cell_volume       600.28631
_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 0.80851 0.61703 0.51884 1.00000
  Pm2 Pm 0.19149 0.38297 0.01884 1.00000
  Dy1 Dy 0.40065 0.80129 0.03967 1.00000
  Dy2 Dy 0.72653 0.45307 0.82283 1.00000
  Dy3 Dy 0.46867 0.93735 0.73956 1.00000
  Dy4 Dy 0.30420 0.60839 0.71268 1.00000
  Dy5 Dy 0.98474 0.96948 0.51974 1.00000
  Dy6 Dy 0.59935 0.19871 0.53967 1.00000
  Dy7 Dy 0.27347 0.54693 0.32283 1.00000
  Dy8 Dy 0.53133 0.06265 0.23956 1.00000
  Dy9 Dy 0.69580 0.39161 0.21268 1.00000
  Dy10 Dy 0.01526 0.03052 0.01974 1.00000
  Y1 Y 0.88411 0.76822 0.83220 1.00000
  Y2 Y 0.12647 0.25295 0.71483 1.00000
  Y3 Y 0.11589 0.23178 0.33220 1.00000
  Y4 Y 0.87353 0.74705 0.21483 1.00000
  Th1 Th 0.59198 0.18396 0.92362 1.00000
  Th2 Th 0.40802 0.81604 0.42362 1.00000
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