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ErPa2O7

Alexandria ALEX

Alex-ID: agm005839733 · Space group: R-3m (#166)

Basic Information

Formula
ErPa2O7
Alex-ID
agm005839733
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
135.05
ų
Cell a
3.8720
Å
Cell b
3.8720
Å
Cell c
10.6391
Å
α angle
79.52
°
β angle
79.52
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErPa2O7
Er
1.00 · 10.0%
Pa
2.00 · 20.0%
O
7.00 · 70.0%

Energy & Stability

Energy above hull
0.0918
eV/atom
Formation energy
-3.8624
eV/atom
Corrected total energy
-96.8912
eV
Raw total energy
-91.9752
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0301
eV
DOS at Fermi level
6.5775
Total magnetisation
1.0914
μB

Additional Information

Prototype ID

AB2C7_377_spg166

Decomposition

ErPaO4 Pa2O5 PaO6

Computed at

2023-07-26 14:09:40.062478

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: agm005839733).

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 agm005839733
data_agm005839733
_cell_length_a     3.87198
_cell_length_b     3.87198
_cell_length_c     10.63911
_cell_angle_alpha  79.51554
_cell_angle_beta   79.51554
_cell_angle_gamma  59.99994
_cell_volume       135.05089
_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 0.50000 0.50000 0.50000 1.00000
  Pa1 Pa 0.06955 0.06955 0.79135 1.00000
  Pa2 Pa 0.93045 0.93045 0.20865 1.00000
  O1 O 0.71895 0.71895 0.84316 1.00000
  O2 O 0.57475 0.57475 0.27575 1.00000
  O3 O 0.00000 0.00000 0.00000 1.00000
  O4 O 0.28105 0.28105 0.15684 1.00000
  O5 O 0.13996 0.13996 0.58013 1.00000
  O6 O 0.86004 0.86004 0.41987 1.00000
  O7 O 0.42525 0.42525 0.72425 1.00000
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