导航

HEAS Data Platform · 材料科学计算数据库

LaTl(TcO4)2

Alexandria ALEX

Alex-ID: agm004875189 · 空间群: P-3m1 (#164)

Alexandria Database API

基础信息

化学式
LaTl(TcO4)2
Alex-ID
agm004875189
元素数
4
位点数
12
空间群
P-3m1 (#164)
晶系
trigonal
体积
258.95
ų
晶胞参数 a
6.1504
Å
晶胞参数 b
6.1504
Å
晶胞参数 c
7.9046
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
LaTl(TcO4)2
La
1.00 · 8.3%
Tl
1.00 · 8.3%
Tc
2.00 · 16.7%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0829
eV/atom
形成能
-2.2202
eV/atom
校正后总能量
-94.3341
eV
原始总能量
-88.7158
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0142
eV
费米能级态密度
9.0663
总磁矩
2.0315
μB

其他信息

原型 ID

ABC2D8_520_spg164

分解产物

TlTcO4 La(TcO4)3 La4Tc6O19 La5(TcO6)2

计算时间

2023-01-07 15:40:34.022963

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: agm004875189).

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 agm004875189
data_agm004875189
_cell_length_a     6.15037
_cell_length_b     6.15037
_cell_length_c     7.90463
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       258.94961
_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 0.00000 0.00000 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tc1 Tc 0.66667 0.33333 0.23059 1.00000
  Tc2 Tc 0.33333 0.66667 0.76941 1.00000
  O1 O 0.33333 0.66667 0.99005 1.00000
  O2 O 0.34875 0.17635 0.30847 1.00000
  O3 O 0.82365 0.17240 0.30847 1.00000
  O4 O 0.66667 0.33333 0.00995 1.00000
  O5 O 0.17635 0.82760 0.69153 1.00000
  O6 O 0.65125 0.82365 0.69153 1.00000
  O7 O 0.17240 0.34875 0.69153 1.00000
  O8 O 0.82760 0.65125 0.30847 1.00000
获取直接链接