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AcLa2TeO8

Alexandria ALEX

Alex-ID: agm004901079 · 空间群: P2/m (#10)

Alexandria Database API

基础信息

化学式
AcLa2TeO8
Alex-ID
agm004901079
元素数
4
位点数
12
空间群
P2/m (#10)
晶系
monoclinic
体积
185.43
ų
晶胞参数 a
4.4594
Å
晶胞参数 b
5.5840
Å
晶胞参数 c
7.4550
Å
α 角
89.99
°
β 角
90.00
°
γ 角
92.72
°

组成

元素组成（原子分数）
组成信息
化学式
AcLa2TeO8
Ac
1.00 · 8.3%
La
2.00 · 16.7%
Te
1.00 · 8.3%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1728
eV/atom
形成能
-2.9132
eV/atom
校正后总能量
-91.7285
eV
原始总能量
-86.1102
eV

电子结构

间接带隙
0.4894
eV
直接带隙
0.5791
eV
费米能级态密度
-0.1502
总磁矩
1.0079
μB

其他信息

原型 ID

ABC2D8_437_spg47

分解产物

LaO2 La2TeO6 Ac2TeO6

计算时间

2023-01-07 16:15:12.105315

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: agm004901079).

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 agm004901079
data_agm004901079
_cell_length_a     4.45936
_cell_length_b     5.58399
_cell_length_c     7.45504
_cell_angle_alpha  89.99419
_cell_angle_beta   89.99611
_cell_angle_gamma  92.72474
_cell_volume       185.42842
_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
  Ac1 Ac 0.00000 0.00000 0.50000 1.00000
  La1 La 0.49992 0.49995 0.75232 1.00000
  La2 La 0.50008 0.50005 0.24768 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  O1 O 0.07354 0.76807 0.19465 1.00000
  O2 O 0.60552 0.83119 0.99993 1.00000
  O3 O 0.92635 0.23186 0.19463 1.00000
  O4 O 0.92646 0.23193 0.80535 1.00000
  O5 O 0.39448 0.16881 0.00007 1.00000
  O6 O 0.07365 0.76814 0.80537 1.00000
  O7 O 0.52999 0.74192 0.50000 1.00000
  O8 O 0.47001 0.25808 0.50000 1.00000
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