ErPO4

Alexandria ALEX

Alex-ID: agm002364136 · 空间群: I4_1/a (#88)

Alexandria Database API

基础信息

化学式

ErPO4

Alex-ID

agm002364136

元素数

位点数

空间群

I4_1/a (#88)

晶系

tetragonal

体积

130.11

Å³

晶胞参数 a

4.8229

晶胞参数 b

4.8224

晶胞参数 c

6.5519

α 角

111.60

β 角

111.60

γ 角

89.99

组成

元素组成（原子分数）

组成信息

化学式

ErPO4

2.00 · 16.7%

8.00 · 66.7%

2.00 · 16.7%

能量与稳定性

凸包上方能量

0.0907

eV/atom

形成能

-3.4250

eV/atom

校正后总能量

-100.7111

原始总能量

-95.0927

电子结构

间接带隙

5.6937

直接带隙

5.7236

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC4_3_spg88

分解产物

ErPO4

计算时间

2019-02-28 08:03:18

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: agm002364136).

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 agm002364136
data_agm002364136
_cell_length_a     4.82286
_cell_length_b     4.82245
_cell_length_c     6.55195
_cell_angle_alpha  111.59810
_cell_angle_beta   111.59998
_cell_angle_gamma  89.99493
_cell_volume       130.10998
_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
  P1 P 0.62498 0.37503 0.75001 1.00000
  P2 P 0.37502 0.62497 0.24997 1.00000
  O1 O 0.57216 0.69226 0.89814 1.00000
  O2 O 0.82592 0.20593 0.89812 1.00000
  O3 O 0.30776 0.17412 0.60189 1.00000
  O4 O 0.79405 0.42785 0.60191 1.00000
  O5 O 0.20595 0.57215 0.39807 1.00000
  O6 O 0.69224 0.82588 0.39809 1.00000
  O7 O 0.17408 0.79407 0.10186 1.00000
  O8 O 0.42784 0.30774 0.10184 1.00000
  Er1 Er 0.12499 0.87501 0.74999 1.00000
  Er2 Er 0.87501 0.12499 0.24999 1.00000

获取直接链接