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Er5Tl4Cu

Alexandria ALEX

Alex-ID: agm006115599 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
Er5Tl4Cu
Alex-ID
agm006115599
元素数
3
位点数
10
空间群
P4/mmm (#123)
晶系
tetragonal
体积
255.84
ų
晶胞参数 a
3.5641
Å
晶胞参数 b
3.5641
Å
晶胞参数 c
20.1398
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Er5Tl4Cu
Er
5.00 · 50.0%
Tl
4.00 · 40.0%
Cu
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.0035
eV/atom
形成能
-0.3108
eV/atom
校正后总能量
-39.5472
eV
原始总能量
-39.5472
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0024
eV
费米能级态密度
4.4407
总磁矩
0.1444
μB

其他信息

原型 ID

AB4C5_22_spg123

分解产物

ErTl Er5Tl4 Er2TlCu2

计算时间

2023-10-11 00:07:36

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: agm006115599).

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 agm006115599
data_agm006115599
_cell_length_a     3.56414
_cell_length_b     3.56415
_cell_length_c     20.13979
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       255.83827
_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 0.50000 0.50000 0.08176 1.00000
  Er2 Er 0.50000 0.50000 0.29089 1.00000
  Er3 Er 0.50000 0.50000 0.50000 1.00000
  Er4 Er 0.50000 0.50000 0.70911 1.00000
  Er5 Er 0.50000 0.50000 0.91824 1.00000
  Tl1 Tl 0.00000 0.00000 0.18671 1.00000
  Tl2 Tl 0.00000 0.00000 0.39534 1.00000
  Tl3 Tl 0.00000 0.00000 0.60466 1.00000
  Tl4 Tl 0.00000 0.00000 0.81329 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
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