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CaPmUO6

Alexandria ALEX

Alex-ID: agm005102243 · 空间群: P4_2nm (#102)

Alexandria Database API

基础信息

化学式
CaPmUO6
Alex-ID
agm005102243
元素数
4
位点数
18
空间群
P4_2nm (#102)
晶系
tetragonal
体积
285.54
ų
晶胞参数 a
5.1852
Å
晶胞参数 b
5.1852
Å
晶胞参数 c
10.6203
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
CaPmUO6
Ca
2.00 · 11.1%
Pm
2.00 · 11.1%
U
2.00 · 11.1%
O
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.1358
eV/atom
形成能
-3.4467
eV/atom
校正后总能量
-157.6214
eV
原始总能量
-149.1939
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0101
eV
费米能级态密度
20.2467
总磁矩
1.3917
μB

其他信息

原型 ID

ABCD6_13_spg102

分解产物

CaUO4 CaO8 Pm2UO6 Ca3UO6

计算时间

2022-08-09 07:20:04.215308

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: agm005102243).

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 agm005102243
data_agm005102243
_cell_length_a     5.18522
_cell_length_b     5.18522
_cell_length_c     10.62028
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00001
_cell_volume       285.54263
_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 0.50000 0.50000 0.49985 1.00000
  Ca2 Ca 0.00000 0.00000 0.99985 1.00000
  Pm1 Pm 0.50000 0.50000 0.16795 1.00000
  Pm2 Pm 0.00000 0.00000 0.66795 1.00000
  U1 U 0.50000 0.50000 0.83353 1.00000
  U2 U 0.00000 0.00000 0.33353 1.00000
  O1 O 0.18138 0.81862 0.48267 1.00000
  O2 O 0.81862 0.18138 0.48267 1.00000
  O3 O 0.31861 0.31861 0.98268 1.00000
  O4 O 0.68139 0.68139 0.98268 1.00000
  O5 O 0.18314 0.81686 0.18471 1.00000
  O6 O 0.81686 0.18314 0.18471 1.00000
  O7 O 0.31686 0.31686 0.68472 1.00000
  O8 O 0.68314 0.68314 0.68472 1.00000
  O9 O 0.78315 0.21685 0.83195 1.00000
  O10 O 0.21685 0.78315 0.83195 1.00000
  O11 O 0.71685 0.71685 0.33194 1.00000
  O12 O 0.28315 0.28315 0.33194 1.00000
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