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Er(PO)2

Alexandria ALEX

Alex-ID: agm005272285 · Space group: I4_1/amd (#141)

Basic Information

Formula
Er(PO)2
Alex-ID
agm005272285
Elements
3
Sites
20
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
720.67
ų
Cell a
9.9055
Å
Cell b
9.9055
Å
Cell c
9.9055
Å
α angle
116.29
°
β angle
116.29
°
γ angle
96.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er(PO)2
Er
4.00 · 20.0%
P
8.00 · 40.0%
O
8.00 · 40.0%

Energy & Stability

Energy above hull
0.8362
eV/atom
Formation energy
-1.6321
eV/atom
Corrected total energy
-133.8376
eV
Raw total energy
-128.2193
eV

Electronic Structure

Indirect band gap
0.0119
eV
Direct band gap
0.0119
eV
DOS at Fermi level
5.7815
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1078_spg141

Decomposition

Er2O3 ErPO4 P

Computed at

2023-05-08 13:24:56.822187

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: agm005272285).

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 agm005272285
data_agm005272285
_cell_length_a     9.90548
_cell_length_b     9.90548
_cell_length_c     9.90548
_cell_angle_alpha  116.29090
_cell_angle_beta   116.29090
_cell_angle_gamma  96.55415
_cell_volume       720.66565
_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 0.87500 0.62500 0.75000 1.00000
  Er2 Er 0.87500 0.12500 0.25000 1.00000
  Er3 Er 0.37500 0.12500 0.25000 1.00000
  Er4 Er 0.87500 0.12500 0.75000 1.00000
  P1 P 0.13145 0.24087 0.10941 1.00000
  P2 P 0.13145 0.02204 0.89059 1.00000
  P3 P 0.99087 0.38145 0.60941 1.00000
  P4 P 0.61855 0.22796 0.60941 1.00000
  P5 P 0.61855 0.00913 0.39059 1.00000
  P6 P 0.77204 0.38145 0.39059 1.00000
  P7 P 0.75913 0.86855 0.89059 1.00000
  P8 P 0.97796 0.86855 0.10941 1.00000
  O1 O 0.03226 0.22936 0.19710 1.00000
  O2 O 0.03226 0.83517 0.80290 1.00000
  O3 O 0.97936 0.28226 0.69710 1.00000
  O4 O 0.71774 0.41483 0.69710 1.00000
  O5 O 0.71774 0.02064 0.30290 1.00000
  O6 O 0.58517 0.28226 0.30290 1.00000
  O7 O 0.77064 0.96774 0.80290 1.00000
  O8 O 0.16483 0.96774 0.19710 1.00000
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