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LaPm2NdHo5

Alexandria ALEX

Alex-ID: agm005147397 · 空间群: I4/mcm (#140)

基础信息

化学式
LaPm2NdHo5
Alex-ID
agm005147397
元素数
4
位点数
18
空间群
I4/mcm (#140)
晶系
tetragonal
体积
597.29
ų
晶胞参数 a
8.7452
Å
晶胞参数 b
8.7452
Å
晶胞参数 c
9.9616
Å
α 角
116.04
°
β 角
116.04
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
LaPm2NdHo5
La
2.00 · 11.1%
Pm
4.00 · 22.2%
Nd
2.00 · 11.1%
Ho
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.2546
eV/atom
形成能
0.2477
eV/atom
校正后总能量
-79.7293
eV
原始总能量
-79.7293
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
19.3374
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_205_spg140

分解产物

PmNdHo4 LaHo2 La3Nd5 Pm3NdHo4

计算时间

2023-01-08 06:27:47.511387

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: agm005147397).

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 agm005147397
data_agm005147397
_cell_length_a     8.74520
_cell_length_b     8.74520
_cell_length_c     9.96163
_cell_angle_alpha  116.03654
_cell_angle_beta   116.03654
_cell_angle_gamma  90.00000
_cell_volume       597.29144
_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
  La1 La 0.25000 0.25000 0.50000 1.00000
  La2 La 0.75000 0.75000 0.50000 1.00000
  Pm1 Pm 0.11732 0.38268 0.00000 1.00000
  Pm2 Pm 0.61732 0.11732 1.00000 1.00000
  Pm3 Pm 0.38268 0.88268 0.00000 1.00000
  Pm4 Pm 0.88268 0.61732 0.00000 1.00000
  Nd1 Nd 0.25000 0.75000 0.50000 1.00000
  Nd2 Nd 0.75000 0.25000 0.50000 1.00000
  Ho1 Ho 0.92753 0.42753 0.27039 1.00000
  Ho2 Ho 0.65714 0.15714 0.72961 1.00000
  Ho3 Ho 0.07247 0.57247 0.72961 1.00000
  Ho4 Ho 0.15714 0.07247 0.72961 1.00000
  Ho5 Ho 0.57247 0.65714 0.72961 1.00000
  Ho6 Ho 0.84286 0.92753 0.27039 1.00000
  Ho7 Ho 0.42753 0.34286 0.27039 1.00000
  Ho8 Ho 0.34286 0.84286 0.27039 1.00000
  Ho9 Ho 0.50000 0.50000 0.00000 1.00000
  Ho10 Ho 0.00000 0.00000 0.00000 1.00000
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