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Pm8Mg4Ir

Alexandria ALEX

Alex-ID: agm097577375 · 空间群: Amm2 (#38)

基础信息

化学式
Pm8Mg4Ir
Alex-ID
agm097577375
元素数
3
位点数
13
空间群
Amm2 (#38)
晶系
orthorhombic
体积
393.08
ų
晶胞参数 a
3.7090
Å
晶胞参数 b
10.4463
Å
晶胞参数 c
11.4058
Å
α 角
62.81
°
β 角
90.03
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pm8Mg4Ir
Pm
8.00 · 61.5%
Mg
4.00 · 30.8%
Ir
1.00 · 7.7%

能量与稳定性

凸包上方能量
0.1434
eV/atom
形成能
-0.0783
eV/atom
校正后总能量
-54.2626
eV
原始总能量
-54.2626
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
15.6599
总磁矩
0.0001
μB

其他信息

原型 ID

AB4C8_1504_spg8

分解产物

Pm4MgIr PmMg Pm

计算时间

2025-06-16 16:07:54

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: agm097577375).

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 agm097577375
data_agm097577375
_cell_length_a     3.70904
_cell_length_b     10.44633
_cell_length_c     11.40584
_cell_angle_alpha  62.80610
_cell_angle_beta   90.02629
_cell_angle_gamma  90.00429
_cell_volume       393.07981
_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 0.88407 0.12132 0.15832 1.00000
  Pm2 Pm 0.88398 0.72201 0.15660 1.00000
  Pm3 Pm 0.88172 0.65871 0.67784 1.00000
  Pm4 Pm 0.38605 0.19100 0.62273 1.00000
  Pm5 Pm 0.38446 0.80468 0.39184 1.00000
  Pm6 Pm 0.38559 0.34927 0.29970 1.00000
  Pm7 Pm 0.38359 0.34285 0.84452 1.00000
  Pm8 Pm 0.38363 0.81460 0.83935 1.00000
  Mg1 Mg 0.88483 0.04823 0.90175 1.00000
  Mg2 Mg 0.88543 0.49661 0.00717 1.00000
  Mg3 Mg 0.88678 0.48589 0.49454 1.00000
  Mg4 Mg 0.88581 0.01728 0.49949 1.00000
  Ir1 Ir 0.38405 0.94756 0.10615 1.00000
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