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Er2Th7Tl3

Alexandria ALEX

Alex-ID: agm011867286 · 空间群: C2/m (#12)

基础信息

化学式
Er2Th7Tl3
Alex-ID
agm011867286
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
364.79
ų
晶胞参数 a
17.7463
Å
晶胞参数 b
17.7463
Å
晶胞参数 c
5.9220
Å
α 角
80.09
°
β 角
80.09
°
γ 角
11.45
°

组成

元素组成(原子分数)
组成信息
化学式
Er2Th7Tl3
Er
2.00 · 16.7%
Th
7.00 · 58.3%
Tl
3.00 · 25.0%

能量与稳定性

凸包上方能量
0.1173
eV/atom
形成能
-0.0139
eV/atom
校正后总能量
-68.3483
eV
原始总能量
-68.3483
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
16.4258
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C7_132_spg10

分解产物

Er5Tl4 ThTl Th

计算时间

2024-07-09 07:50:22.234692

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: agm011867286).

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 agm011867286
data_agm011867286
_cell_length_a     17.74629
_cell_length_b     17.74629
_cell_length_c     5.92199
_cell_angle_alpha  80.09198
_cell_angle_beta   80.09198
_cell_angle_gamma  11.45437
_cell_volume       364.78934
_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 0.66605 0.66605 0.66371 1.00000
  Er2 Er 0.33395 0.33395 0.33629 1.00000
  Th1 Th 0.74707 0.74707 0.24461 1.00000
  Th2 Th 0.25293 0.25293 0.75539 1.00000
  Th3 Th 0.58424 0.58424 0.08398 1.00000
  Th4 Th 0.00000 0.00000 0.00000 1.00000
  Th5 Th 0.41576 0.41576 0.91602 1.00000
  Th6 Th 0.92082 0.92082 0.43081 1.00000
  Th7 Th 0.07918 0.07918 0.56919 1.00000
  Tl1 Tl 0.50000 0.50000 0.50000 1.00000
  Tl2 Tl 0.16606 0.16606 0.16235 1.00000
  Tl3 Tl 0.83394 0.83394 0.83765 1.00000
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