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LaTbZr2O7

Alexandria ALEX

Alex-ID: agm021591703 · 空间群: Imma (#74)

Alexandria Database API

基础信息

化学式
LaTbZr2O7
Alex-ID
agm021591703
元素数
4
位点数
22
空间群
Imma (#74)
晶系
orthorhombic
体积
310.97
ų
晶胞参数 a
7.6064
Å
晶胞参数 b
7.6064
Å
晶胞参数 c
7.6064
Å
α 角
120.10
°
β 角
119.99
°
γ 角
89.92
°

组成

元素组成（原子分数）
组成信息
化学式
LaTbZr2O7
La
2.00 · 9.1%
Tb
2.00 · 9.1%
Zr
4.00 · 18.2%
O
14.00 · 63.6%

能量与稳定性

凸包上方能量
0.0298
eV/atom
形成能
-3.8889
eV/atom
校正后总能量
-208.2838
eV
原始总能量
-198.4517
eV

电子结构

间接带隙
3.1816
eV
直接带隙
3.1816
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D7_350_spg1

分解产物

Tb4Zr3O12 La2Zr2O7 ZrO2

计算时间

2024-12-09 07:12:55.963738

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: agm021591703).

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 agm021591703
data_agm021591703
_cell_length_a     7.60637
_cell_length_b     7.60637
_cell_length_c     7.60637
_cell_angle_alpha  120.10103
_cell_angle_beta   119.98830
_cell_angle_gamma  89.92268
_cell_volume       310.97351
_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 0.50000 0.00000 0.00000 1.00000
  La2 La 0.50000 0.50000 0.50000 1.00000
  Tb1 Tb 0.50000 0.00000 0.50000 1.00000
  Tb2 Tb 0.00000 0.00000 0.00000 1.00000
  Zr1 Zr 0.00000 0.50000 0.00000 1.00000
  Zr2 Zr 0.00000 0.00000 0.50000 1.00000
  Zr3 Zr 0.00000 0.50000 0.50000 1.00000
  Zr4 Zr 0.50000 0.50000 0.00000 1.00000
  O1 O 0.36541 0.11541 0.25000 1.00000
  O2 O 0.63459 0.88459 0.75000 1.00000
  O3 O 0.33570 0.58570 0.75000 1.00000
  O4 O 0.91396 0.16396 0.75000 1.00000
  O5 O 0.33667 0.16308 0.74607 1.00000
  O6 O 0.91702 0.59060 0.75393 1.00000
  O7 O 0.33667 0.59060 0.17358 1.00000
  O8 O 0.91702 0.16308 0.32642 1.00000
  O9 O 0.66430 0.41430 0.25000 1.00000
  O10 O 0.08604 0.83604 0.25000 1.00000
  O11 O 0.66333 0.83692 0.25393 1.00000
  O12 O 0.08298 0.40940 0.24607 1.00000
  O13 O 0.66333 0.40940 0.82642 1.00000
  O14 O 0.08298 0.83692 0.67358 1.00000
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