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Ca2PrTa3O11

Alexandria ALEX

Alex-ID: agm019880907 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
Ca2PrTa3O11
Alex-ID
agm019880907
元素数
4
位点数
17
空间群
Immm (#71)
晶系
orthorhombic
体积
240.36
ų
晶胞参数 a
11.3871
Å
晶胞参数 b
11.3871
Å
晶胞参数 c
11.3871
Å
α 角
160.15
°
β 角
151.32
°
γ 角
35.12
°

组成

元素组成（原子分数）
组成信息
化学式
Ca2PrTa3O11
Ca
2.00 · 11.8%
Pr
1.00 · 5.9%
Ta
3.00 · 17.6%
O
11.00 · 64.7%

能量与稳定性

凸包上方能量
0.0328
eV/atom
形成能
-3.5281
eV/atom
校正后总能量
-158.8634
eV
原始总能量
-151.1382
eV

电子结构

间接带隙
3.0045
eV
直接带隙
3.0795
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D11_9_spg71

分解产物

PrTaO4 Ca2Ta2O7

计算时间

2024-12-07 02:21:09.131870

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: agm019880907).

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 agm019880907
data_agm019880907
_cell_length_a     11.38707
_cell_length_b     11.38707
_cell_length_c     11.38707
_cell_angle_alpha  160.14953
_cell_angle_beta   151.32182
_cell_angle_gamma  35.12378
_cell_volume       240.36300
_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
  Ca1 Ca 0.78795 0.28795 0.50000 1.00000
  Ca2 Ca 0.21205 0.71205 0.50000 1.00000
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  Ta1 Ta 0.36356 0.86356 0.50000 1.00000
  Ta2 Ta 0.63644 0.13644 0.50000 1.00000
  Ta3 Ta 0.00000 0.00000 0.00000 1.00000
  O1 O 0.20632 0.94021 0.26611 1.00000
  O2 O 0.67409 0.94021 0.73389 1.00000
  O3 O 0.45219 0.19684 0.25535 1.00000
  O4 O 0.05851 0.80316 0.25535 1.00000
  O5 O 0.79368 0.05979 0.73389 1.00000
  O6 O 0.32591 0.05979 0.26611 1.00000
  O7 O 0.00000 0.50000 0.50000 1.00000
  O8 O 0.37884 0.37884 0.00000 1.00000
  O9 O 0.62116 0.62116 0.00000 1.00000
  O10 O 0.54781 0.80316 0.74465 1.00000
  O11 O 0.94149 0.19684 0.74465 1.00000
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