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ThZrO4

Alexandria ALEX

Alex-ID: agm002174129 · 空间群: P4/nbm (#125)

Alexandria Database API

基础信息

化学式
ThZrO4
Alex-ID
agm002174129
元素数
3
位点数
12
空间群
P4/nbm (#125)
晶系
tetragonal
体积
164.22
ų
晶胞参数 a
5.3622
Å
晶胞参数 b
5.5340
Å
晶胞参数 c
5.5340
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
ThZrO4
O
8.00 · 66.7%
Zr
2.00 · 16.7%
Th
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0421
eV/atom
形成能
-4.0503
eV/atom
校正后总能量
-120.2104
eV
原始总能量
-114.5921
eV

电子结构

间接带隙
4.2044
eV
直接带隙
4.2044
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_24_spg30

分解产物

ZrO2 ThO2

计算时间

2018-06-16 00:27:10

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: agm002174129).

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 agm002174129
data_agm002174129
_cell_length_a     5.36219
_cell_length_b     5.53397
_cell_length_c     5.53399
_cell_angle_alpha  90.00001
_cell_angle_beta   90.00031
_cell_angle_gamma  89.99997
_cell_volume       164.21687
_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
  O1 O 0.74486 0.79711 0.70288 1.00000
  O2 O 0.74486 0.29711 0.79711 1.00000
  O3 O 0.74486 0.20289 0.29711 1.00000
  O4 O 0.74486 0.70289 0.20289 1.00000
  O5 O 0.25514 0.20289 0.70289 1.00000
  O6 O 0.25514 0.70289 0.79711 1.00000
  O7 O 0.25514 0.79711 0.29711 1.00000
  O8 O 0.25514 0.29711 0.20289 1.00000
  Zr1 Zr 0.50000 0.00000 0.50000 1.00000
  Zr2 Zr 0.50000 0.50000 0.00000 1.00000
  Th1 Th 1.00000 1.00000 1.00000 1.00000
  Th2 Th 1.00000 0.50000 0.50000 1.00000
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