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Er12Tl5H2

Alexandria ALEX

Alex-ID: agm003370148 · 空间群: C2/m (#12)

基础信息

化学式
Er12Tl5H2
Alex-ID
agm003370148
元素数
3
位点数
19
空间群
C2/m (#12)
晶系
monoclinic
体积
516.79
ų
晶胞参数 a
9.7501
Å
晶胞参数 b
8.6757
Å
晶胞参数 c
8.1485
Å
α 角
110.45
°
β 角
90.00
°
γ 角
124.19
°

组成

元素组成(原子分数)
组成信息
化学式
Er12Tl5H2
Er
12.00 · 63.2%
Tl
5.00 · 26.3%
H
2.00 · 10.5%

能量与稳定性

凸包上方能量
0.1859
eV/atom
形成能
-0.1484
eV/atom
校正后总能量
-75.8845
eV
原始总能量
-75.8845
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
16.3788
总磁矩
0.0000
μB

其他信息

原型 ID

A2B5C12_157_spg12

分解产物

Er9Tl4 Er2TlH Er

计算时间

2022-02-07 00:19:50.430113

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: agm003370148).

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 agm003370148
data_agm003370148
_cell_length_a     9.75014
_cell_length_b     8.67572
_cell_length_c     8.14853
_cell_angle_alpha  110.45440
_cell_angle_beta   90.00000
_cell_angle_gamma  124.18873
_cell_volume       516.78649
_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 0.06514 0.13029 0.21473 1.00000
  Er2 Er 0.16288 0.74386 0.94695 1.00000
  Er3 Er 0.58098 0.74386 0.94695 1.00000
  Er4 Er 0.12315 0.72083 0.42004 1.00000
  Er5 Er 0.59768 0.72083 0.42004 1.00000
  Er6 Er 0.50382 0.00763 0.71560 1.00000
  Er7 Er 0.49618 0.99237 0.28440 1.00000
  Er8 Er 0.87685 0.27917 0.57996 1.00000
  Er9 Er 0.40232 0.27917 0.57996 1.00000
  Er10 Er 0.83712 0.25614 0.05305 1.00000
  Er11 Er 0.41902 0.25614 0.05305 1.00000
  Er12 Er 0.93486 0.86971 0.78527 1.00000
  Tl1 Tl 0.26555 0.53110 0.58215 1.00000
  Tl2 Tl 0.23683 0.47367 0.06463 1.00000
  Tl3 Tl 0.00000 0.00000 0.50000 1.00000
  Tl4 Tl 0.76317 0.52633 0.93537 1.00000
  Tl5 Tl 0.73445 0.46890 0.41785 1.00000
  H1 H 0.85086 0.00000 0.00000 1.00000
  H2 H 0.14914 1.00000 1.00000 1.00000
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