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LaTmTa2O8

Alexandria ALEX

Alex-ID: agm066166327 · 空间群: I-4 (#82)

Alexandria Database API

基础信息

化学式
LaTmTa2O8
Alex-ID
agm066166327
元素数
4
位点数
12
空间群
I-4 (#82)
晶系
tetragonal
体积
159.65
ų
晶胞参数 a
6.7849
Å
晶胞参数 b
6.7849
Å
晶胞参数 c
6.7849
Å
α 角
133.87
°
β 角
133.87
°
γ 角
67.30
°

组成

元素组成（原子分数）
组成信息
化学式
LaTmTa2O8
La
1.00 · 8.3%
Tm
1.00 · 8.3%
Ta
2.00 · 16.7%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0324
eV/atom
形成能
-3.7052
eV/atom
校正后总能量
-117.2326
eV
原始总能量
-111.6143
eV

电子结构

间接带隙
4.3910
eV
直接带隙
4.4707
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_5_spg82

分解产物

LaTaO4 TmTaO4

计算时间

2024-10-28 15:14:54

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: agm066166327).

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 agm066166327
data_agm066166327
_cell_length_a     6.78486
_cell_length_b     6.78486
_cell_length_c     6.78486
_cell_angle_alpha  133.86727
_cell_angle_beta   133.86727
_cell_angle_gamma  67.29540
_cell_volume       159.65002
_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 0.00000 1.00000
  Tm1 Tm 0.25000 0.75000 0.50000 1.00000
  Ta1 Ta 0.75000 0.25000 0.50000 1.00000
  Ta2 Ta 0.50000 0.50000 0.00000 1.00000
  O1 O 0.41852 0.34641 0.43536 1.00000
  O2 O 0.91106 0.98316 0.56464 1.00000
  O3 O 0.56904 0.65807 0.41128 1.00000
  O4 O 0.24679 0.15776 0.58872 1.00000
  O5 O 0.84224 0.43096 0.08904 1.00000
  O6 O 0.34193 0.75321 0.91096 1.00000
  O7 O 0.65359 0.08894 0.07210 1.00000
  O8 O 0.01684 0.58148 0.92790 1.00000
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