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Er7Tl5In

Alexandria ALEX

Alex-ID: agm003680038 · 空间群: Imm2 (#44)

Alexandria Database API

基础信息

化学式
Er7Tl5In
Alex-ID
agm003680038
元素数
3
位点数
13
空间群
Imm2 (#44)
晶系
orthorhombic
体积
372.44
ų
晶胞参数 a
6.5850
Å
晶胞参数 b
8.2099
Å
晶胞参数 c
8.2099
Å
α 角
81.19
°
β 角
66.36
°
γ 角
66.36
°

组成

元素组成（原子分数）
组成信息
化学式
Er7Tl5In
Er
7.00 · 53.8%
Tl
5.00 · 38.5%
In
1.00 · 7.7%

能量与稳定性

凸包上方能量
0.2122
eV/atom
形成能
-0.1258
eV/atom
校正后总能量
-48.1767
eV
原始总能量
-48.1767
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
13.1584
总磁矩
0.0001
μB

其他信息

原型 ID

AB5C7_33_spg44

分解产物

Er3Tl2In Er3TlIn2 Er5Tl4

计算时间

2022-04-10 07:15:39.381727

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: agm003680038).

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 agm003680038
data_agm003680038
_cell_length_a     6.58497
_cell_length_b     8.20987
_cell_length_c     8.20987
_cell_angle_alpha  81.18725
_cell_angle_beta   66.35677
_cell_angle_gamma  66.35677
_cell_volume       372.44004
_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 0.62421 0.37579 0.37579 1.00000
  Er2 Er 0.27542 0.72458 0.72458 1.00000
  Er3 Er 0.00391 0.31968 0.67249 1.00000
  Er4 Er 0.00391 0.67249 0.31968 1.00000
  Er5 Er 0.27213 0.22787 0.22787 1.00000
  Er6 Er 0.52154 0.80158 0.15534 1.00000
  Er7 Er 0.52154 0.15534 0.80158 1.00000
  Tl1 Tl 0.51612 0.00276 0.47364 1.00000
  Tl2 Tl 0.00747 0.00276 0.47364 1.00000
  Tl3 Tl 0.51612 0.47364 0.00276 1.00000
  Tl4 Tl 0.00747 0.47364 0.00276 1.00000
  Tl5 Tl 0.76342 0.73658 0.73658 1.00000
  In1 In 0.96672 0.03328 0.03328 1.00000
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