PrAg(SeO4)2

Alexandria ALEX

Alex-ID: agm019384306 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

PrAg(SeO4)2

Alex-ID

agm019384306

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

222.76

Å³

晶胞参数 a

5.5727

晶胞参数 b

5.5727

晶胞参数 c

7.9465

α 角

83.60

β 角

96.40

γ 角

114.39

组成

元素组成（原子分数）

组成信息

化学式

PrAg(SeO4)2

1.00 · 8.3%

2.00 · 16.7%

8.00 · 66.7%

能量与稳定性

凸包上方能量

0.0242

eV/atom

形成能

-1.6681

eV/atom

校正后总能量

-74.2996

原始总能量

-68.6813

电子结构

间接带隙

2.1232

直接带隙

2.2805

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D8_0_spg164

分解产物

Ag2SeO4 Pr2(SeO4)3

计算时间

2024-12-29 01:45:05

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: agm019384306).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm019384306
data_agm019384306
_cell_length_a     5.57266
_cell_length_b     5.57266
_cell_length_c     7.94646
_cell_angle_alpha  83.60117
_cell_angle_beta   96.39883
_cell_angle_gamma  114.39404
_cell_volume       222.75877
_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
  Pr1 Pr 0.00000 0.00000 0.50000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.33413 0.66587 0.25605 1.00000
  Se2 Se 0.66587 0.33413 0.74395 1.00000
  O1 O 0.78477 0.66592 0.71798 1.00000
  O2 O 0.23087 0.76913 0.41324 1.00000
  O3 O 0.23918 0.76082 0.06529 1.00000
  O4 O 0.76082 0.23918 0.93471 1.00000
  O5 O 0.76913 0.23087 0.58676 1.00000
  O6 O 0.33408 0.21523 0.71798 1.00000
  O7 O 0.66592 0.78477 0.28202 1.00000
  O8 O 0.21523 0.33408 0.28202 1.00000

获取直接链接