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PmEr(CO4)2

Alexandria ALEX

Alex-ID: agm004874827 · 空间群: C2/m (#12)

基础信息

化学式
PmEr(CO4)2
Alex-ID
agm004874827
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
127.54
ų
晶胞参数 a
5.2783
Å
晶胞参数 b
5.0969
Å
晶胞参数 c
6.4979
Å
α 角
60.58
°
β 角
66.04
°
γ 角
58.82
°

组成

元素组成(原子分数)
组成信息
化学式
PmEr(CO4)2
Pm
1.00 · 8.3%
Er
1.00 · 8.3%
C
2.00 · 16.7%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.2376
eV/atom
形成能
-2.3832
eV/atom
校正后总能量
-96.0253
eV
原始总能量
-90.4070
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0382
eV
费米能级态密度
5.7008
总磁矩
2.0364
μB

其他信息

原型 ID

ABC2D8_328_spg12

分解产物

Pm(CO3)2 ErO2

计算时间

2022-12-19 08:50:11.874466

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: agm004874827).

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 agm004874827
data_agm004874827
_cell_length_a     5.27835
_cell_length_b     5.09691
_cell_length_c     6.49786
_cell_angle_alpha  60.58325
_cell_angle_beta   66.03613
_cell_angle_gamma  58.81530
_cell_volume       127.53897
_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 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  C1 C 0.28668 0.22998 0.19667 1.00000
  C2 C 0.71332 0.77002 0.80333 1.00000
  O1 O 0.88455 0.52114 0.70977 1.00000
  O2 O 0.66728 0.61271 0.05272 1.00000
  O3 O 0.11545 0.47886 0.29023 1.00000
  O4 O 0.33272 0.38729 0.94728 1.00000
  O5 O 0.56120 0.02876 0.27289 1.00000
  O6 O 0.43880 0.97124 0.72711 1.00000
  O7 O 0.13715 0.02876 0.27289 1.00000
  O8 O 0.86285 0.97124 0.72711 1.00000
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