导航

HEAS Data Platform · 材料科学计算数据库

La8In3Tc2

Alexandria ALEX

Alex-ID: agm005644601 · 空间群: P2/m (#10)

Alexandria Database API

基础信息

化学式
La8In3Tc2
Alex-ID
agm005644601
元素数
3
位点数
13
空间群
P2/m (#10)
晶系
monoclinic
体积
389.38
ų
晶胞参数 a
4.6580
Å
晶胞参数 b
8.2155
Å
晶胞参数 c
10.8987
Å
α 角
69.01
°
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
La8In3Tc2
La
8.00 · 61.5%
In
3.00 · 23.1%
Tc
2.00 · 15.4%

能量与稳定性

凸包上方能量
0.1273
eV/atom
形成能
-0.1561
eV/atom
校正后总能量
-70.4900
eV
原始总能量
-70.4900
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
12.7439
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C8_281_spg10

分解产物

LaIn La4InTc Tc

计算时间

2023-06-16 12:52:27.378985

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: agm005644601).

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 agm005644601
data_agm005644601
_cell_length_a     4.65795
_cell_length_b     8.21550
_cell_length_c     10.89871
_cell_angle_alpha  69.00614
_cell_angle_beta   89.99992
_cell_angle_gamma  89.99940
_cell_volume       389.38017
_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 0.99999 0.32543 0.42701 1.00000
  La2 La 0.00001 0.67457 0.57299 1.00000
  La3 La 0.00001 0.78267 0.22805 1.00000
  La4 La 0.99999 0.21733 0.77195 1.00000
  La5 La 0.49999 0.95164 0.68037 1.00000
  La6 La 0.50000 0.45789 0.86428 1.00000
  La7 La 0.50000 0.54211 0.13572 1.00000
  La8 La 0.50001 0.04836 0.31963 1.00000
  In1 In 0.50000 0.00000 0.00000 1.00000
  In2 In 0.00000 0.25170 0.09370 1.00000
  In3 In 1.00000 0.74830 0.90630 1.00000
  Tc1 Tc 0.50001 0.64854 0.41899 1.00000
  Tc2 Tc 0.49999 0.35146 0.58101 1.00000
获取直接链接