导航

HEAS Data Platform · 材料科学计算数据库

Er2TmAg3

Alexandria ALEX

Alex-ID: agm014635888 · 空间群: Imma (#74)

Alexandria Database API

基础信息

化学式
Er2TmAg3
Alex-ID
agm014635888
元素数
3
位点数
12
空间群
Imma (#74)
晶系
orthorhombic
体积
279.86
ų
晶胞参数 a
8.8300
Å
晶胞参数 b
8.8300
Å
晶胞参数 c
8.8300
Å
α 角
146.53
°
β 角
131.94
°
γ 角
59.83
°

组成

元素组成（原子分数）
组成信息
化学式
Er2TmAg3
Er
4.00 · 33.3%
Tm
2.00 · 16.7%
Ag
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0037
eV/atom
形成能
-0.3353
eV/atom
校正后总能量
-48.3252
eV
原始总能量
-48.3252
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0088
eV
费米能级态密度
7.0756
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_5_spg15

分解产物

Er2TmAg3

计算时间

2024-11-09 09:28:35.927723

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: agm014635888).

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 agm014635888
data_agm014635888
_cell_length_a     8.83004
_cell_length_b     8.83004
_cell_length_c     8.83004
_cell_angle_alpha  146.53180
_cell_angle_beta   131.94307
_cell_angle_gamma  59.82891
_cell_volume       279.85758
_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 0.58331 0.83331 0.75000 1.00000
  Er2 Er 0.25010 0.50010 0.75000 1.00000
  Er3 Er 0.41669 0.16669 0.25000 1.00000
  Er4 Er 0.74990 0.49990 0.25000 1.00000
  Tm1 Tm 0.91661 0.16661 0.75000 1.00000
  Tm2 Tm 0.08339 0.83339 0.25000 1.00000
  Ag1 Ag 0.83492 0.33294 0.50198 1.00000
  Ag2 Ag 0.66904 0.66706 0.00198 1.00000
  Ag3 Ag 0.50000 0.00000 0.50000 1.00000
  Ag4 Ag 0.16508 0.66706 0.49802 1.00000
  Ag5 Ag 0.00000 0.00000 0.00000 1.00000
  Ag6 Ag 0.33096 0.33294 0.99802 1.00000
获取直接链接