HoEr3(PO4)4

Alexandria ALEX

Alex-ID: agm020808945 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式

HoEr3(PO4)4

Alex-ID

agm020808945

元素数

位点数

空间群

Cm (#8)

晶系

monoclinic

体积

288.21

Å³

晶胞参数 a

5.7438

晶胞参数 b

5.7438

晶胞参数 c

9.1729

α 角

83.69

β 角

96.31

γ 角

105.95

组成

元素组成（原子分数）

组成信息

化学式

HoEr3(PO4)4

1.00 · 4.2%

3.00 · 12.5%

4.00 · 16.7%

16.00 · 66.7%

能量与稳定性

凸包上方能量

0.0001

eV/atom

形成能

-3.5146

eV/atom

校正后总能量

-203.5876

原始总能量

-192.3509

电子结构

间接带隙

5.9214

直接带隙

5.9214

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C4D16_9_spg8

分解产物

ErPO4 HoPO4

计算时间

2025-02-05 23:04:17

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: agm020808945).

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

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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 agm020808945
data_agm020808945
_cell_length_a     5.74381
_cell_length_b     5.74381
_cell_length_c     9.17285
_cell_angle_alpha  83.69452
_cell_angle_beta   96.30548
_cell_angle_gamma  105.95028
_cell_volume       288.20719
_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
  Ho1 Ho 0.31253 0.68747 0.06252 1.00000
  Er1 Er 0.81247 0.18753 0.56246 1.00000
  Er2 Er 0.68748 0.31252 0.93730 1.00000
  Er3 Er 0.18752 0.81248 0.43772 1.00000
  P1 P 0.93736 0.06264 0.18779 1.00000
  P2 P 0.43770 0.56230 0.68718 1.00000
  P3 P 0.06209 0.93791 0.81216 1.00000
  P4 P 0.56285 0.43715 0.31287 1.00000
  O1 O 0.10573 0.89427 0.18122 1.00000
  O2 O 0.60607 0.39393 0.68037 1.00000
  O3 O 0.31810 0.03277 0.89274 1.00000
  O4 O 0.81886 0.53171 0.39362 1.00000
  O5 O 0.96723 0.68190 0.89274 1.00000
  O6 O 0.46829 0.18114 0.39362 1.00000
  O7 O 0.93048 0.06952 0.35609 1.00000
  O8 O 0.43108 0.56892 0.85555 1.00000
  O9 O 0.89370 0.10630 0.81904 1.00000
  O10 O 0.39455 0.60545 0.31999 1.00000
  O11 O 0.68175 0.96836 0.10670 1.00000
  O12 O 0.18154 0.46808 0.60661 1.00000
  O13 O 0.03164 0.31825 0.10670 1.00000
  O14 O 0.53192 0.81846 0.60661 1.00000
  O15 O 0.06900 0.93100 0.64382 1.00000
  O16 O 0.57006 0.42994 0.14458 1.00000

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