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Ac5LaPm2Y

Alexandria ALEX

Alex-ID: agm005153167 · 空间群: Cmc2_1 (#36)

基础信息

化学式
Ac5LaPm2Y
Alex-ID
agm005153167
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
739.90
ų
晶胞参数 a
6.0239
Å
晶胞参数 b
11.2815
Å
晶胞参数 c
11.2976
Å
α 角
90.00
°
β 角
90.00
°
γ 角
105.48
°

组成

元素组成(原子分数)
组成信息
化学式
Ac5LaPm2Y
Ac
10.00 · 55.6%
La
2.00 · 11.1%
Pm
4.00 · 22.2%
Y
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.1503
eV/atom
形成能
0.1466
eV/atom
校正后总能量
-80.2286
eV
原始总能量
-80.2286
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0103
eV
费米能级态密度
29.1597
总磁矩
0.0003
μB

其他信息

原型 ID

ABC2D5_204_spg36

分解产物

Pm5Y LaPm Ac PmY2

计算时间

2023-01-19 19:56:51.730011

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: agm005153167).

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 agm005153167
data_agm005153167
_cell_length_a     6.02388
_cell_length_b     11.28148
_cell_length_c     11.29758
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.48469
_cell_volume       739.89525
_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
  Ac1 Ac 0.37427 0.74853 0.01830 1.00000
  Ac2 Ac 0.72343 0.44686 0.82137 1.00000
  Ac3 Ac 0.48626 0.97251 0.74577 1.00000
  Ac4 Ac 0.29819 0.59637 0.70402 1.00000
  Ac5 Ac 0.98800 0.97600 0.51320 1.00000
  Ac6 Ac 0.62573 0.25147 0.51830 1.00000
  Ac7 Ac 0.27657 0.55314 0.32137 1.00000
  Ac8 Ac 0.51374 0.02749 0.24577 1.00000
  Ac9 Ac 0.70181 0.40363 0.20402 1.00000
  Ac10 Ac 0.01200 0.02400 0.01320 1.00000
  La1 La 0.59209 0.18417 0.96255 1.00000
  La2 La 0.40791 0.81583 0.46255 1.00000
  Pm1 Pm 0.88619 0.77237 0.80318 1.00000
  Pm2 Pm 0.11625 0.23250 0.74183 1.00000
  Pm3 Pm 0.11381 0.22763 0.30318 1.00000
  Pm4 Pm 0.88375 0.76750 0.24183 1.00000
  Y1 Y 0.80856 0.61712 0.51375 1.00000
  Y2 Y 0.19144 0.38288 0.01375 1.00000
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