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EuPaO4

Alexandria ALEX

Alex-ID: agm005254886 · Space group: I4_1/amd (#141)

Basic Information

Formula
EuPaO4
Alex-ID
agm005254886
Elements
3
Sites
12
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
162.34
ų
Cell a
6.6581
Å
Cell b
6.6581
Å
Cell c
6.6581
Å
α angle
131.45
°
β angle
131.45
°
γ angle
71.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
EuPaO4
Eu
2.00 · 16.7%
Pa
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0122
eV/atom
Formation energy
-3.8345
eV/atom
Corrected total energy
-125.2254
eV
Raw total energy
-119.6071
eV

Electronic Structure

Indirect band gap
0.0292
eV
Direct band gap
0.0292
eV
DOS at Fermi level
10.4716
Total magnetisation
12.0000
μB

Additional Information

Prototype ID

ABC4_7_spg141

Decomposition

EuPaO4

Computed at

2022-12-12 10:00:47.502977

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: agm005254886).

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 agm005254886
data_agm005254886
_cell_length_a     6.65815
_cell_length_b     6.65815
_cell_length_c     6.65815
_cell_angle_alpha  131.45370
_cell_angle_beta   131.45370
_cell_angle_gamma  71.09323
_cell_volume       162.33878
_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
  Eu1 Eu 0.50000 0.50000 0.00000 1.00000
  Eu2 Eu 0.25000 0.75000 0.50000 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Pa2 Pa 0.75000 0.25000 0.50000 1.00000
  O1 O 0.37500 0.35737 0.48237 1.00000
  O2 O 0.87500 0.89263 0.51763 1.00000
  O3 O 0.10737 0.12500 0.48237 1.00000
  O4 O 0.64263 0.12500 0.01763 1.00000
  O5 O 0.87500 0.35737 0.98237 1.00000
  O6 O 0.64263 0.62500 0.51763 1.00000
  O7 O 0.10737 0.62500 0.98237 1.00000
  O8 O 0.37500 0.89263 0.01763 1.00000
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