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Er8C3NO4

Alexandria ALEX

Alex-ID: agm044130910 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Er8C3NO4
Alex-ID
agm044130910
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
233.60
ų
晶胞参数 a
6.9005
Å
晶胞参数 b
6.9005
Å
晶胞参数 c
6.9005
Å
α 角
60.24
°
β 角
60.24
°
γ 角
60.24
°

组成

元素组成（原子分数）
组成信息
化学式
Er8C3NO4
Er
8.00 · 50.0%
C
3.00 · 18.8%
N
1.00 · 6.3%
O
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-2.1639
eV/atom
校正后总能量
-126.5829
eV
原始总能量
-123.7738
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
1.5025
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4D8_20_spg12

分解产物

Er8C3NO4

计算时间

2024-12-02 23:37:17

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: agm044130910).

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 agm044130910
data_agm044130910
_cell_length_a     6.90046
_cell_length_b     6.90046
_cell_length_c     6.90046
_cell_angle_alpha  60.24055
_cell_angle_beta   60.24055
_cell_angle_gamma  60.24055
_cell_volume       233.60300
_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 0.75292 0.25434 0.75292 1.00000
  Er2 Er 0.25434 0.75292 0.75292 1.00000
  Er3 Er 0.74761 0.74761 0.74761 1.00000
  Er4 Er 0.75292 0.75292 0.25434 1.00000
  Er5 Er 0.24708 0.24708 0.74566 1.00000
  Er6 Er 0.25239 0.25239 0.25239 1.00000
  Er7 Er 0.74566 0.24708 0.24708 1.00000
  Er8 Er 0.24708 0.74566 0.24708 1.00000
  C1 C 0.00000 0.50000 0.50000 1.00000
  C2 C 0.50000 0.00000 0.50000 1.00000
  C3 C 0.50000 0.50000 0.00000 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
  O1 O 0.50000 0.50000 0.50000 1.00000
  O2 O 0.00000 0.00000 0.50000 1.00000
  O3 O 0.50000 0.00000 0.00000 1.00000
  O4 O 0.00000 0.50000 0.00000 1.00000
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