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Er2Pa2O7

Alexandria ALEX

Alex-ID: agm079066052 · Space group: Fd-3m (#227)

Alexandria Database API

Basic Information

Formula
Er2Pa2O7
Alex-ID
agm079066052
Elements
3
Sites
22
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
310.53
ų
Cell a
7.6010
Å
Cell b
7.6010
Å
Cell c
7.6010
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2Pa2O7
Er
4.00 · 18.2%
Pa
4.00 · 18.2%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0808
eV/atom
Formation energy
-3.9711
eV/atom
Corrected total energy
-213.0258
eV
Raw total energy
-203.1938
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.7664
Total magnetisation
1.7073
μB

Additional Information

Prototype ID

A2B2C7_0_spg227

Decomposition

ErPa3O8 Er2O3 Pa

Computed at

2025-01-09 23:12:52

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: agm079066052).

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 agm079066052
data_agm079066052
_cell_length_a     7.60104
_cell_length_b     7.60104
_cell_length_c     7.60104
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       310.53060
_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 0.62500 0.62500 0.62500 1.00000
  Er2 Er 0.12500 0.62500 0.62500 1.00000
  Er3 Er 0.62500 0.62500 0.12500 1.00000
  Er4 Er 0.62500 0.12500 0.62500 1.00000
  Pa1 Pa 0.12500 0.12500 0.12500 1.00000
  Pa2 Pa 0.62500 0.12500 0.12500 1.00000
  Pa3 Pa 0.12500 0.12500 0.62500 1.00000
  Pa4 Pa 0.12500 0.62500 0.12500 1.00000
  O1 O 0.75027 0.75027 0.24973 1.00000
  O2 O 0.00027 0.00027 0.49973 1.00000
  O3 O 0.24973 0.24973 0.75027 1.00000
  O4 O 0.49973 0.49973 0.00027 1.00000
  O5 O 0.24973 0.75027 0.75027 1.00000
  O6 O 0.49973 0.00027 0.00027 1.00000
  O7 O 0.75027 0.24973 0.24973 1.00000
  O8 O 0.00027 0.49973 0.49973 1.00000
  O9 O 0.75027 0.24973 0.75027 1.00000
  O10 O 0.00027 0.49973 0.00027 1.00000
  O11 O 0.24973 0.75027 0.24973 1.00000
  O12 O 0.49973 0.00027 0.49973 1.00000
  O13 O 0.00000 0.00000 0.00000 1.00000
  O14 O 0.25000 0.25000 0.25000 1.00000
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