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Er4MnTl

Alexandria ALEX

Alex-ID: agm005809375 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式
Er4MnTl
Alex-ID
agm005809375
元素数
3
位点数
12
空间群
C2/c (#15)
晶系
monoclinic
体积
319.53
ų
晶胞参数 a
5.9595
Å
晶胞参数 b
7.7734
Å
晶胞参数 c
7.7734
Å
α 角
112.01
°
β 角
99.33
°
γ 角
99.33
°

组成

元素组成（原子分数）
组成信息
化学式
Er4MnTl
Er
8.00 · 66.7%
Mn
2.00 · 16.7%
Tl
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0429
eV/atom
形成能
-0.0915
eV/atom
校正后总能量
-60.6721
eV
原始总能量
-60.6721
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0054
eV
费米能级态密度
13.7708
总磁矩
1.3080
μB

其他信息

原型 ID

ABC4_1160_spg15

分解产物

Er9Tl4 Er2Mn17 Er

计算时间

2023-07-30 09:38:23.027276

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: agm005809375).

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 agm005809375
data_agm005809375
_cell_length_a     5.95950
_cell_length_b     7.77340
_cell_length_c     7.77340
_cell_angle_alpha  112.00588
_cell_angle_beta   99.32912
_cell_angle_gamma  99.32910
_cell_volume       319.53284
_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 0.88835 0.64637 0.80038 1.00000
  Er2 Er 0.04576 0.94077 0.27259 1.00000
  Er3 Er 0.61165 0.19962 0.35363 1.00000
  Er4 Er 0.45424 0.72741 0.05923 1.00000
  Er5 Er 0.54576 0.27259 0.94077 1.00000
  Er6 Er 0.38835 0.80038 0.64637 1.00000
  Er7 Er 0.95424 0.05923 0.72741 1.00000
  Er8 Er 0.11165 0.35363 0.19962 1.00000
  Mn1 Mn 0.25000 0.99907 0.00093 1.00000
  Mn2 Mn 0.75000 0.00093 0.99907 1.00000
  Tl1 Tl 0.75000 0.62616 0.37384 1.00000
  Tl2 Tl 0.25000 0.37384 0.62616 1.00000
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