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Pm3NdIr3

Alexandria ALEX

Alex-ID: agm003545375 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Pm3NdIr3
Alex-ID
agm003545375
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
361.72
ų
晶胞参数 a
7.2860
Å
晶胞参数 b
7.2860
Å
晶胞参数 c
7.1406
Å
α 角
78.61
°
β 角
78.61
°
γ 角
81.22
°

组成

元素组成（原子分数）
组成信息
化学式
Pm3NdIr3
Pm
6.00 · 42.9%
Nd
2.00 · 14.3%
Ir
6.00 · 42.9%

能量与稳定性

凸包上方能量
0.1291
eV/atom
形成能
-0.5302
eV/atom
校正后总能量
-98.6377
eV
原始总能量
-98.6377
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
8.7420
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C3_330_spg12

分解产物

Nd5Ir3 Pm5Ir3 PmIr2

计算时间

2022-04-03 04:31:11.538022

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: agm003545375).

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 agm003545375
data_agm003545375
_cell_length_a     7.28604
_cell_length_b     7.28604
_cell_length_c     7.14060
_cell_angle_alpha  78.60744
_cell_angle_beta   78.60744
_cell_angle_gamma  81.22153
_cell_volume       361.72428
_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 0.70061 0.70061 0.50804 1.00000
  Pm2 Pm 0.18925 0.81075 0.50000 1.00000
  Pm3 Pm 0.81075 0.18925 0.50000 1.00000
  Pm4 Pm 0.27080 0.72920 0.00000 1.00000
  Pm5 Pm 0.72920 0.27080 0.00000 1.00000
  Pm6 Pm 0.29939 0.29939 0.49196 1.00000
  Nd1 Nd 0.77936 0.77936 0.96115 1.00000
  Nd2 Nd 0.22064 0.22064 0.03885 1.00000
  Ir1 Ir 0.94848 0.94848 0.21532 1.00000
  Ir2 Ir 0.98468 0.48785 0.72842 1.00000
  Ir3 Ir 0.48785 0.98468 0.72842 1.00000
  Ir4 Ir 0.01532 0.51215 0.27158 1.00000
  Ir5 Ir 0.51215 0.01532 0.27158 1.00000
  Ir6 Ir 0.05152 0.05152 0.78468 1.00000
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