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Er2B3C4

Alexandria ALEX

Alex-ID: agm003334945 · 空间群: Cmce (#64)

基础信息

化学式
Er2B3C4
Alex-ID
agm003334945
元素数
3
位点数
18
空间群
Cmce (#64)
晶系
orthorhombic
体积
186.79
ų
晶胞参数 a
4.5009
Å
晶胞参数 b
7.2683
Å
晶胞参数 c
6.1372
Å
α 角
90.00
°
β 角
111.51
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Er2B3C4
Er
4.00 · 22.2%
B
6.00 · 33.3%
C
8.00 · 44.4%

能量与稳定性

凸包上方能量
0.8550
eV/atom
形成能
0.4347
eV/atom
校正后总能量
-124.2820
eV
原始总能量
-124.2820
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1967
eV
费米能级态密度
2.5242
总磁矩
-0.0002
μB

其他信息

原型 ID

A2B3C4_336_spg64

分解产物

Er(BC)2 Er2BC2 C

计算时间

2022-01-27 00:21:03.429132

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: agm003334945).

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 agm003334945
data_agm003334945
_cell_length_a     4.50092
_cell_length_b     7.26830
_cell_length_c     6.13715
_cell_angle_alpha  90.00000
_cell_angle_beta   111.51189
_cell_angle_gamma  90.00000
_cell_volume       186.78559
_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 0.12493 0.57931 0.24985 1.00000
  Er2 Er 0.87507 0.42069 0.75015 1.00000
  Er3 Er 0.37507 0.07931 0.75015 1.00000
  Er4 Er 0.62493 0.92069 0.24985 1.00000
  B1 B 0.00000 0.00000 0.00000 1.00000
  B2 B 0.50000 0.50000 0.00000 1.00000
  B3 B 0.55957 0.75000 0.61913 1.00000
  B4 B 0.94043 0.25000 0.38087 1.00000
  B5 B 0.44043 0.25000 0.38087 1.00000
  B6 B 0.05957 0.75000 0.61913 1.00000
  C1 C 0.70320 0.75000 0.90640 1.00000
  C2 C 0.79680 0.25000 0.09360 1.00000
  C3 C 0.29680 0.25000 0.09360 1.00000
  C4 C 0.20320 0.75000 0.90640 1.00000
  C5 C 0.23682 0.84334 0.47363 1.00000
  C6 C 0.76318 0.15666 0.52637 1.00000
  C7 C 0.26318 0.34334 0.52637 1.00000
  C8 C 0.73682 0.65666 0.47363 1.00000
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