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CsDy(PO4)2

Alexandria ALEX

Alex-ID: agm002232069 · 空间群: P-3m1 (#164)

基础信息

化学式
CsDy(PO4)2
Alex-ID
agm002232069
元素数
4
位点数
12
空间群
P-3m1 (#164)
晶系
trigonal
体积
239.77
ų
晶胞参数 a
5.6522
Å
晶胞参数 b
5.6522
Å
晶胞参数 c
8.6663
Å
α 角
89.99
°
β 角
89.99
°
γ 角
60.00
°

组成

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

能量与稳定性

凸包上方能量
0.1552
eV/atom
形成能
-2.7864
eV/atom
校正后总能量
-89.3821
eV
原始总能量
-83.7638
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
13.4332
总磁矩
2.0000
μB

其他信息

原型 ID

ABC2D8_0_spg164

分解产物

CsDyP2O7 Dy(PO3)3 DyPO4 CsO12

计算时间

2018-11-25 00:24:45

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: agm002232069).

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 agm002232069
data_agm002232069
_cell_length_a     5.65217
_cell_length_b     5.65219
_cell_length_c     8.66626
_cell_angle_alpha  89.99022
_cell_angle_beta   89.99005
_cell_angle_gamma  60.00204
_cell_volume       239.77457
_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
  Cs1 Cs 0.00000 0.00000 0.50000 1.00000
  P1 P 0.66660 0.66660 0.21137 1.00000
  P2 P 0.33340 0.33340 0.78863 1.00000
  O1 O 0.81548 0.81549 0.15300 1.00000
  O2 O 0.18452 0.63120 0.84689 1.00000
  O3 O 0.33336 0.33335 0.61052 1.00000
  O4 O 0.36879 0.81547 0.15312 1.00000
  O5 O 0.81548 0.36880 0.15311 1.00000
  O6 O 0.18452 0.18451 0.84700 1.00000
  O7 O 0.66664 0.66665 0.38948 1.00000
  O8 O 0.63121 0.18453 0.84688 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
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