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Pm(Er2Co)4

Alexandria ALEX

Alex-ID: agm097777943 · 空间群: Pm (#6)

基础信息

化学式
Pm(Er2Co)4
Alex-ID
agm097777943
元素数
3
位点数
13
空间群
Pm (#6)
晶系
monoclinic
体积
334.23
ų
晶胞参数 a
3.8175
Å
晶胞参数 b
10.2613
Å
晶胞参数 c
9.9847
Å
α 角
58.71
°
β 角
89.99
°
γ 角
89.99
°

组成

元素组成(原子分数)
组成信息
化学式
Pm(Er2Co)4
Pm
1.00 · 7.7%
Er
8.00 · 61.5%
Co
4.00 · 30.8%

能量与稳定性

凸包上方能量
0.1230
eV/atom
形成能
-0.0693
eV/atom
校正后总能量
-70.6492
eV
原始总能量
-70.6492
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
10.6754
总磁矩
0.0004
μB

其他信息

原型 ID

AB4C8_785_spg1

分解产物

Er5Co2 ErCo Pm

计算时间

2025-06-13 00:59:28

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: agm097777943).

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 agm097777943
data_agm097777943
_cell_length_a     3.81748
_cell_length_b     10.26127
_cell_length_c     9.98469
_cell_angle_alpha  58.71003
_cell_angle_beta   89.99144
_cell_angle_gamma  89.99359
_cell_volume       334.23382
_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 0.80774 0.09305 0.93326 1.00000
  Er1 Er 0.30785 0.14921 0.21339 1.00000
  Er2 Er 0.30755 0.72447 0.22090 1.00000
  Er3 Er 0.30758 0.42590 0.62227 1.00000
  Er4 Er 0.30781 0.07668 0.59800 1.00000
  Er5 Er 0.80702 0.78949 0.50538 1.00000
  Er6 Er 0.80771 0.40242 0.28851 1.00000
  Er7 Er 0.80777 0.44104 0.92208 1.00000
  Er8 Er 0.80781 0.76771 0.88830 1.00000
  Co1 Co 0.30776 0.93019 0.91068 1.00000
  Co2 Co 0.30787 0.53671 0.05338 1.00000
  Co3 Co 0.80757 0.57745 0.43140 1.00000
  Co4 Co 0.80796 0.08568 0.41244 1.00000
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