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BaEu(PO4)2

Alexandria ALEX

Alex-ID: agm002232063 · 空间群: C2 (#5)

基础信息

化学式
BaEu(PO4)2
Alex-ID
agm002232063
元素数
4
位点数
12
空间群
C2 (#5)
晶系
monoclinic
体积
183.71
ų
晶胞参数 a
4.8274
Å
晶胞参数 b
4.8274
Å
晶胞参数 c
8.6183
Å
α 角
87.94
°
β 角
87.94
°
γ 角
66.28
°

组成

元素组成(原子分数)
组成信息
化学式
BaEu(PO4)2
Eu
1.00 · 8.3%
P
2.00 · 16.7%
Ba
1.00 · 8.3%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0687
eV/atom
形成能
-2.9839
eV/atom
校正后总能量
-98.4890
eV
原始总能量
-92.8706
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0059
eV
费米能级态密度
11.2813
总磁矩
4.9674
μB

其他信息

原型 ID

ABC2D8_13_spg5

分解产物

Ba2P2O7 EuPO4 Ba(PO3)2 BaO10

计算时间

2023-03-26 13:54:48.203635

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: agm002232063).

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 agm002232063
data_agm002232063
_cell_length_a     4.82740
_cell_length_b     4.82740
_cell_length_c     8.61830
_cell_angle_alpha  87.93913
_cell_angle_beta   87.93934
_cell_angle_gamma  66.28352
_cell_volume       183.70796
_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
  Eu1 Eu 0.04803 0.95197 0.00000 1.00000
  P1 P 0.38459 0.39039 0.76903 1.00000
  P2 P 0.60960 0.61542 0.23097 1.00000
  Ba1 Ba 0.02035 0.97966 0.50001 1.00000
  O1 O 0.83887 0.28397 0.21073 1.00000
  O2 O 0.18073 0.35985 0.90689 1.00000
  O3 O 0.27762 0.35158 0.60808 1.00000
  O4 O 0.64843 0.72238 0.39191 1.00000
  O5 O 0.64014 0.81927 0.09311 1.00000
  O6 O 0.27766 0.64204 0.22167 1.00000
  O7 O 0.71604 0.16114 0.78927 1.00000
  O8 O 0.35795 0.72234 0.77833 1.00000
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