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La4TcO10

Alexandria ALEX

Alex-ID: agm005994869 · 空间群: I4/m (#87)

Alexandria Database API

基础信息

化学式
La4TcO10
Alex-ID
agm005994869
元素数
3
位点数
15
空间群
I4/m (#87)
晶系
tetragonal
体积
213.27
ų
晶胞参数 a
5.6115
Å
晶胞参数 b
6.7733
Å
晶胞参数 c
6.7733
Å
α 角
80.12
°
β 角
65.53
°
γ 角
65.53
°

组成

元素组成（原子分数）
组成信息
化学式
La4TcO10
La
4.00 · 26.7%
Tc
1.00 · 6.7%
O
10.00 · 66.7%

能量与稳定性

凸包上方能量
0.3062
eV/atom
形成能
-2.9045
eV/atom
校正后总能量
-123.2248
eV
原始总能量
-116.2019
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0176
eV
费米能级态密度
9.7221
总磁矩
-0.7926
μB

其他信息

原型 ID

AB4C10_7_spg87

分解产物

La(TcO4)3 La2O3 LaO2

计算时间

2023-08-08 11:44:40.389481

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: agm005994869).

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 agm005994869
data_agm005994869
_cell_length_a     5.61152
_cell_length_b     6.77328
_cell_length_c     6.77328
_cell_angle_alpha  80.11948
_cell_angle_beta   65.52858
_cell_angle_gamma  65.52858
_cell_volume       213.26607
_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 0.40043 0.79801 0.40112 1.00000
  La2 La 0.80155 0.59888 0.79801 1.00000
  La3 La 0.19845 0.40112 0.20199 1.00000
  La4 La 0.59957 0.20199 0.59888 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  O1 O 0.25000 0.50000 0.50000 1.00000
  O2 O 0.69179 0.26540 0.91855 1.00000
  O3 O 0.04281 0.08145 0.26540 1.00000
  O4 O 0.38966 0.91855 0.73460 1.00000
  O5 O 0.87574 0.73460 0.08145 1.00000
  O6 O 0.30821 0.73460 0.08145 1.00000
  O7 O 0.75000 0.50000 0.50000 1.00000
  O8 O 0.12426 0.26540 0.91855 1.00000
  O9 O 0.61034 0.08145 0.26540 1.00000
  O10 O 0.95719 0.91855 0.73460 1.00000
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