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La3TlN

Alexandria ALEX

Alex-ID: agm003106930 · 空间群: P6_3/mmc (#194)

基础信息

化学式
La3TlN
Alex-ID
agm003106930
元素数
3
位点数
10
空间群
P6_3/mmc (#194)
晶系
hexagonal
体积
276.36
ų
晶胞参数 a
7.1985
Å
晶胞参数 b
7.1984
Å
晶胞参数 c
6.1588
Å
α 角
90.01
°
β 角
89.99
°
γ 角
120.01
°

组成

元素组成(原子分数)
组成信息
化学式
La3TlN
Tl
2.00 · 20.0%
La
6.00 · 60.0%
N
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.0726
eV/atom
形成能
-0.8471
eV/atom
校正后总能量
-58.6731
eV
原始总能量
-58.6731
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0016
eV
费米能级态密度
6.8934
总磁矩
1.6986
μB

其他信息

原型 ID

ABC3_12_spg194

分解产物

La3TlN

计算时间

2016-03-10 09:46:12

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: agm003106930).

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 agm003106930
data_agm003106930
_cell_length_a     7.19845
_cell_length_b     7.19838
_cell_length_c     6.15881
_cell_angle_alpha  90.00692
_cell_angle_beta   89.98770
_cell_angle_gamma  120.00553
_cell_volume       276.36125
_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
  Tl1 Tl 0.29506 0.59664 0.98727 1.00000
  Tl2 Tl 0.62846 0.26323 0.48731 1.00000
  La1 La 0.11904 0.25433 0.48734 1.00000
  La2 La 0.28620 0.09704 0.98721 1.00000
  La3 La 0.12901 0.77275 0.48719 1.00000
  La4 La 0.63731 0.76255 0.48744 1.00000
  La5 La 0.79466 0.08723 0.98745 1.00000
  La6 La 0.80458 0.60550 0.98732 1.00000
  N1 N 0.96163 0.92995 0.23732 1.00000
  N2 N 0.96165 0.92995 0.73731 1.00000
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