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Er(PO3)3

Alexandria ALEX

Alex-ID: agm005998593 · Space group: C222_1 (#20)

Alexandria Database API

Basic Information

Formula
Er(PO3)3
Alex-ID
agm005998593
Elements
3
Sites
26
Space group
C222_1 (#20)
Crystal system
orthorhombic
Volume
334.44
ų
Cell a
6.9381
Å
Cell b
6.9381
Å
Cell c
7.1928
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er(PO3)3
Er
2.00 · 7.7%
P
6.00 · 23.1%
O
18.00 · 69.2%

Energy & Stability

Energy above hull
0.0412
eV/atom
Formation energy
-2.9938
eV/atom
Corrected total energy
-208.6710
eV
Raw total energy
-196.0298
eV

Electronic Structure

Indirect band gap
5.4725
eV
Direct band gap
5.4769
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C9_48_spg20

Decomposition

Er(PO3)3

Computed at

2023-08-10 06:08:44.652358

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: agm005998593).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005998593
data_agm005998593
_cell_length_a     6.93809
_cell_length_b     6.93809
_cell_length_c     7.19280
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.00422
_cell_volume       334.43620
_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
  Er1 Er 0.62640 0.62640 0.00000 1.00000
  Er2 Er 0.37360 0.37360 0.50000 1.00000
  P1 P 0.16536 0.80764 0.04165 1.00000
  P2 P 0.83464 0.19236 0.54165 1.00000
  P3 P 0.80764 0.16536 0.95835 1.00000
  P4 P 0.19236 0.83464 0.45835 1.00000
  P5 P 0.25051 0.25051 0.00000 1.00000
  P6 P 0.74949 0.74949 0.50000 1.00000
  O1 O 0.24847 0.02641 0.95069 1.00000
  O2 O 0.75153 0.97359 0.45069 1.00000
  O3 O 0.02641 0.24847 0.04931 1.00000
  O4 O 0.97359 0.75153 0.54931 1.00000
  O5 O 0.32947 0.36844 0.82618 1.00000
  O6 O 0.67053 0.63156 0.32618 1.00000
  O7 O 0.36844 0.32947 0.17382 1.00000
  O8 O 0.63156 0.67053 0.67382 1.00000
  O9 O 0.29449 0.67085 0.47077 1.00000
  O10 O 0.70551 0.32915 0.97077 1.00000
  O11 O 0.67085 0.29449 0.52923 1.00000
  O12 O 0.32915 0.70551 0.02923 1.00000
  O13 O 0.29024 0.03540 0.53722 1.00000
  O14 O 0.70976 0.96460 0.03722 1.00000
  O15 O 0.03540 0.29024 0.46278 1.00000
  O16 O 0.96460 0.70976 0.96278 1.00000
  O17 O 0.12951 0.87049 0.25000 1.00000
  O18 O 0.87049 0.12951 0.75000 1.00000
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