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La5(HoTl2)2

Alexandria ALEX

Alex-ID: agm005683867 · 空间群: P2/m (#10)

Alexandria Database API

基础信息

化学式
La5(HoTl2)2
Alex-ID
agm005683867
元素数
3
位点数
11
空间群
P2/m (#10)
晶系
monoclinic
体积
340.64
ų
晶胞参数 a
3.4937
Å
晶胞参数 b
8.9633
Å
晶胞参数 c
10.9294
Å
α 角
84.42
°
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
La5(HoTl2)2
La
5.00 · 45.5%
Ho
2.00 · 18.2%
Tl
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.0999
eV/atom
形成能
-0.2334
eV/atom
校正后总能量
-45.8264
eV
原始总能量
-45.8264
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0004
eV
费米能级态密度
14.2033
总磁矩
0.4101
μB

其他信息

原型 ID

A2B4C5_662_spg10

分解产物

La2Ho3Tl4 La5Tl3 Ho

计算时间

2023-06-21 23:01:34.249836

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: agm005683867).

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 agm005683867
data_agm005683867
_cell_length_a     3.49371
_cell_length_b     8.96330
_cell_length_c     10.92935
_cell_angle_alpha  84.42412
_cell_angle_beta   90.00003
_cell_angle_gamma  90.00000
_cell_volume       340.63555
_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
  La1 La 1.00000 0.46440 0.33832 1.00000
  La2 La 1.00000 0.84118 0.13742 1.00000
  La3 La 0.00000 0.50000 0.00000 1.00000
  La4 La 0.00000 0.15882 0.86258 1.00000
  La5 La 0.00000 0.53560 0.66168 1.00000
  Ho1 Ho 1.00000 0.92267 0.63891 1.00000
  Ho2 Ho 0.00000 0.07733 0.36109 1.00000
  Tl1 Tl 0.50000 0.23676 0.57418 1.00000
  Tl2 Tl 0.50000 0.80012 0.86985 1.00000
  Tl3 Tl 0.50000 0.76324 0.42582 1.00000
  Tl4 Tl 0.50000 0.19988 0.13015 1.00000
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