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PmEr3C5

Alexandria ALEX

Alex-ID: agm072175164 · 空间群: Amm2 (#38)

基础信息

化学式
PmEr3C5
Alex-ID
agm072175164
元素数
3
位点数
9
空间群
Amm2 (#38)
晶系
orthorhombic
体积
145.79
ų
晶胞参数 a
6.7682
Å
晶胞参数 b
6.7682
Å
晶胞参数 c
3.5362
Å
α 角
89.99
°
β 角
89.99
°
γ 角
64.15
°

组成

元素组成(原子分数)
组成信息
化学式
PmEr3C5
Pm
1.00 · 11.1%
Er
3.00 · 33.3%
C
5.00 · 55.6%

能量与稳定性

凸包上方能量
0.1477
eV/atom
形成能
-0.1629
eV/atom
校正后总能量
-66.0247
eV
原始总能量
-66.0247
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1361
eV
费米能级态密度
3.3832
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C5_1176_spg191

分解产物

Pm2C3 Er3C4 Pm2C

计算时间

2024-09-25 19:21:10.709010

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: agm072175164).

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 agm072175164
data_agm072175164
_cell_length_a     6.76824
_cell_length_b     6.76824
_cell_length_c     3.53618
_cell_angle_alpha  89.99396
_cell_angle_beta   89.99396
_cell_angle_gamma  64.15443
_cell_volume       145.78585
_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 0.96266 0.03734 0.50000 1.00000
  Er1 Er 0.43270 0.00165 0.00005 1.00000
  Er2 Er 0.99835 0.56730 0.99995 1.00000
  Er3 Er 0.49312 0.50688 0.00000 1.00000
  C1 C 0.18404 0.81596 0.00000 1.00000
  C2 C 0.33302 0.34393 0.50017 1.00000
  C3 C 0.65607 0.66698 0.49983 1.00000
  C4 C 0.74716 0.80850 0.49994 1.00000
  C5 C 0.19150 0.25284 0.50006 1.00000
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