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PmNdY5Ho2

Alexandria ALEX

Alex-ID: agm005146473 · 空间群: Cmc2_1 (#36)

基础信息

化学式
PmNdY5Ho2
Alex-ID
agm005146473
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
599.85
ų
晶胞参数 a
5.6573
Å
晶胞参数 b
10.4442
Å
晶胞参数 c
10.5463
Å
α 角
90.00
°
β 角
90.00
°
γ 角
105.71
°

组成

元素组成(原子分数)
组成信息
化学式
PmNdY5Ho2
Pm
2.00 · 11.1%
Nd
2.00 · 11.1%
Y
10.00 · 55.6%
Ho
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.1661
eV/atom
形成能
0.1579
eV/atom
校正后总能量
-99.1478
eV
原始总能量
-99.1477
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0234
eV
费米能级态密度
30.6800
总磁矩
-0.0001
μB

其他信息

原型 ID

ABC2D5_204_spg36

分解产物

Pm(NdY3)2 PmHo8 Pm2NdY6 Y5Ho

计算时间

2023-01-19 17:16:55.144923

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: agm005146473).

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 agm005146473
data_agm005146473
_cell_length_a     5.65730
_cell_length_b     10.44415
_cell_length_c     10.54631
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.71401
_cell_volume       599.84667
_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 0.80226 0.60451 0.51425 1.00000
  Pm2 Pm 0.19774 0.39549 0.01425 1.00000
  Nd1 Nd 0.58418 0.16835 0.94674 1.00000
  Nd2 Nd 0.41582 0.83165 0.44674 1.00000
  Y1 Y 0.38723 0.77446 0.02432 1.00000
  Y2 Y 0.72121 0.44242 0.81743 1.00000
  Y3 Y 0.47761 0.95523 0.73561 1.00000
  Y4 Y 0.29902 0.59804 0.70736 1.00000
  Y5 Y 0.98346 0.96693 0.52375 1.00000
  Y6 Y 0.61277 0.22554 0.52432 1.00000
  Y7 Y 0.27879 0.55758 0.31743 1.00000
  Y8 Y 0.52239 0.04477 0.23561 1.00000
  Y9 Y 0.70098 0.40196 0.20736 1.00000
  Y10 Y 0.01654 0.03307 0.02375 1.00000
  Ho1 Ho 0.88716 0.77433 0.82033 1.00000
  Ho2 Ho 0.11140 0.22280 0.73419 1.00000
  Ho3 Ho 0.11284 0.22567 0.32033 1.00000
  Ho4 Ho 0.88860 0.77720 0.23419 1.00000
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