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Er2Al5Co3

Alexandria ALEX

Alex-ID: agm005622945 · 空间群: Cmc2_1 (#36)

Alexandria Database API

基础信息

化学式
Er2Al5Co3
Alex-ID
agm005622945
元素数
3
位点数
20
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
326.72
ų
晶胞参数 a
4.0511
Å
晶胞参数 b
6.6513
Å
晶胞参数 c
12.2935
Å
α 角
90.00
°
β 角
99.48
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Er2Al5Co3
Er
4.00 · 20.0%
Al
10.00 · 50.0%
Co
6.00 · 30.0%

能量与稳定性

凸包上方能量
0.1071
eV/atom
形成能
-0.4485
eV/atom
校正后总能量
-107.4192
eV
原始总能量
-107.4192
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0033
eV
费米能级态密度
13.3716
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C5_171_spg36

分解产物

ErAl2Co AlCo

计算时间

2023-06-13 19:26:08.424553

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: agm005622945).

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 agm005622945
data_agm005622945
_cell_length_a     4.05105
_cell_length_b     6.65131
_cell_length_c     12.29354
_cell_angle_alpha  90.00000
_cell_angle_beta   99.48350
_cell_angle_gamma  90.00000
_cell_volume       326.71997
_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 0.47319 0.78882 0.94637 1.00000
  Er2 Er 0.17552 0.70332 0.35103 1.00000
  Er3 Er 0.82448 0.20332 0.64897 1.00000
  Er4 Er 0.52681 0.28882 0.05363 1.00000
  Al1 Al 0.40378 0.40385 0.80755 1.00000
  Al2 Al 0.28701 0.49977 0.57402 1.00000
  Al3 Al 0.71299 0.99977 0.42598 1.00000
  Al4 Al 0.13116 0.23440 0.26232 1.00000
  Al5 Al 0.29224 0.88903 0.58449 1.00000
  Al6 Al 0.94474 0.12127 0.88947 1.00000
  Al7 Al 0.70776 0.38903 0.41551 1.00000
  Al8 Al 0.86884 0.73440 0.73768 1.00000
  Al9 Al 0.05526 0.62127 0.11053 1.00000
  Al10 Al 0.59622 0.90385 0.19245 1.00000
  Co1 Co 0.76811 0.69223 0.53622 1.00000
  Co2 Co 0.61151 0.53296 0.22301 1.00000
  Co3 Co 0.04578 0.99916 0.09157 1.00000
  Co4 Co 0.23189 0.19223 0.46378 1.00000
  Co5 Co 0.95422 0.49916 0.90843 1.00000
  Co6 Co 0.38849 0.03296 0.77699 1.00000
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