Ho3Er(PO4)4

Alexandria ALEX

Alex-ID: agm020658488 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula

Ho3Er(PO4)4

Alex-ID

agm020658488

Elements

Sites

Space group

Cm (#8)

Crystal system

monoclinic

Volume

289.75

Å³

Cell a

5.7542

Cell b

5.7542

Cell c

9.1890

α angle

83.69

β angle

96.31

γ angle

105.95

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ho3Er(PO4)4

3.00 · 12.5%

1.00 · 4.2%

4.00 · 16.7%

16.00 · 66.7%

Energy & Stability

Energy above hull

0.0001

eV/atom

Formation energy

-3.5126

eV/atom

Corrected total energy

-203.5709

Raw total energy

-192.3343

Electronic Structure

Indirect band gap

5.9147

Direct band gap

5.9147

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB3C4D16_9_spg8

Decomposition

ErPO4 HoPO4

Computed at

2025-01-21 09:44:14

Citation

Alexandria website

https://alexandria.icams.rub.de/

Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm020658488).

Reference

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}
}

3D Crystal Structure Rendering

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm020658488
data_agm020658488
_cell_length_a     5.75416
_cell_length_b     5.75416
_cell_length_c     9.18896
_cell_angle_alpha  83.68822
_cell_angle_beta   96.31178
_cell_angle_gamma  105.94615
_cell_volume       289.75473
_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 0.81252 0.18748 0.56253 1.00000
  Ho2 Ho 0.68756 0.31244 0.93769 1.00000
  Ho3 Ho 0.18746 0.81254 0.43732 1.00000
  Er1 Er 0.31251 0.68749 0.06246 1.00000
  P1 P 0.93773 0.06227 0.18715 1.00000
  P2 P 0.43736 0.56264 0.68781 1.00000
  P3 P 0.06290 0.93710 0.81285 1.00000
  P4 P 0.56207 0.43793 0.31220 1.00000
  O1 O 0.10579 0.89421 0.18001 1.00000
  O2 O 0.60541 0.39459 0.68082 1.00000
  O3 O 0.31839 0.03114 0.89355 1.00000
  O4 O 0.81754 0.53232 0.39279 1.00000
  O5 O 0.96886 0.68161 0.89355 1.00000
  O6 O 0.46768 0.18246 0.39279 1.00000
  O7 O 0.93065 0.06935 0.35519 1.00000
  O8 O 0.43016 0.56984 0.85581 1.00000
  O9 O 0.89486 0.10514 0.81976 1.00000
  O10 O 0.39394 0.60606 0.31879 1.00000
  O11 O 0.68187 0.96760 0.10690 1.00000
  O12 O 0.18201 0.46797 0.60710 1.00000
  O13 O 0.03240 0.31813 0.10690 1.00000
  O14 O 0.53203 0.81799 0.60710 1.00000
  O15 O 0.06980 0.93020 0.64482 1.00000
  O16 O 0.56880 0.43120 0.14414 1.00000

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