Er3CSe2

Alexandria ALEX

Alex-ID: agm040843958 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式

Er3CSe2

Alex-ID

agm040843958

元素数

位点数

空间群

Fddd (#70)

晶系

orthorhombic

体积

499.26

Å³

晶胞参数 a

12.7458

晶胞参数 b

12.1517

晶胞参数 c

6.7739

α 角

79.11

β 角

69.43

γ 角

31.46

组成

元素组成（原子分数）

组成信息

化学式

Er3CSe2

12.00 · 50.0%

4.00 · 16.7%

8.00 · 33.3%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.3993

eV/atom

校正后总能量

-153.1576

原始总能量

-153.1576

电子结构

间接带隙

0.0000

直接带隙

0.0148

费米能级态密度

5.3447

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_36_spg70

分解产物

Er3CSe2

计算时间

2024-12-30 23:58:38

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: agm040843958).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm040843958
data_agm040843958
_cell_length_a     12.74583
_cell_length_b     12.15172
_cell_length_c     6.77388
_cell_angle_alpha  79.11307
_cell_angle_beta   69.42759
_cell_angle_gamma  31.45934
_cell_volume       499.26268
_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
  Er1 Er 0.65800 0.15978 0.87951 1.00000
  Er2 Er 0.15978 0.65800 0.30270 1.00000
  Er3 Er 0.59200 0.09022 0.37049 1.00000
  Er4 Er 0.09022 0.59200 0.94730 1.00000
  Er5 Er 0.45665 0.04335 0.04335 1.00000
  Er6 Er 0.04335 0.45665 0.45665 1.00000
  Er7 Er 0.94730 0.37049 0.09022 1.00000
  Er8 Er 0.37049 0.94730 0.59200 1.00000
  Er9 Er 0.30270 0.87951 0.15978 1.00000
  Er10 Er 0.87951 0.30270 0.65800 1.00000
  Er11 Er 0.79335 0.20665 0.20665 1.00000
  Er12 Er 0.20665 0.79335 0.79335 1.00000
  C1 C 0.91610 0.91610 0.08390 1.00000
  C2 C 0.33390 0.33390 0.16610 1.00000
  C3 C 0.16610 0.16610 0.33390 1.00000
  C4 C 0.08390 0.08390 0.91610 1.00000
  Se1 Se 0.99594 0.99594 0.50406 1.00000
  Se2 Se 0.42088 0.42088 0.57912 1.00000
  Se3 Se 0.82912 0.82912 0.67088 1.00000
  Se4 Se 0.25406 0.25406 0.74594 1.00000
  Se5 Se 0.74594 0.74594 0.25406 1.00000
  Se6 Se 0.67088 0.67088 0.82912 1.00000
  Se7 Se 0.57912 0.57912 0.42088 1.00000
  Se8 Se 0.50406 0.50406 0.99594 1.00000

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