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La3TbTl2

Alexandria ALEX

Alex-ID: agm017396243 · 空间群: Pmc2_1 (#26)

Alexandria Database API

基础信息

化学式
La3TbTl2
Alex-ID
agm017396243
元素数
3
位点数
12
空间群
Pmc2_1 (#26)
晶系
orthorhombic
体积
383.02
ų
晶胞参数 a
5.2406
Å
晶胞参数 b
6.9120
Å
晶胞参数 c
10.5738
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
La3TbTl2
La
6.00 · 50.0%
Tb
2.00 · 16.7%
Tl
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0188
eV/atom
形成能
-0.2928
eV/atom
校正后总能量
-51.8081
eV
原始总能量
-51.8081
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0130
eV
费米能级态密度
14.5869
总磁矩
-0.0003
μB

其他信息

原型 ID

AB2C3_912_spg51

分解产物

La2Tb3Tl4 La5Tl3 Tb

计算时间

2025-04-15 06:43:13

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: agm017396243).

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 agm017396243
data_agm017396243
_cell_length_a     5.24060
_cell_length_b     6.91201
_cell_length_c     10.57379
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       383.01553
_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 0.50000 0.41477 0.05261 1.00000
  La2 La 0.50000 0.91477 0.94739 1.00000
  La3 La 0.00000 0.70103 0.81670 1.00000
  La4 La 0.00000 0.20103 0.18330 1.00000
  La5 La 0.50000 0.32308 0.68614 1.00000
  La6 La 0.50000 0.82308 0.31386 1.00000
  Tb1 Tb 0.00000 0.55437 0.45992 1.00000
  Tb2 Tb 0.00000 0.05437 0.54008 1.00000
  Tl1 Tl 0.00000 0.70712 0.13811 1.00000
  Tl2 Tl 0.00000 0.20712 0.86189 1.00000
  Tl3 Tl 0.50000 0.30174 0.37666 1.00000
  Tl4 Tl 0.50000 0.80174 0.62334 1.00000
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