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U(Pa2Fe)4

Alexandria ALEX

Alex-ID: agm097478261 · Space group: P1 (#1)

Basic Information

Formula
U(Pa2Fe)4
Alex-ID
agm097478261
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
266.30
ų
Cell a
3.4175
Å
Cell b
9.8241
Å
Cell c
10.6004
Å
α angle
49.34
°
β angle
90.48
°
γ angle
97.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U(Pa2Fe)4
U
1.00 · 7.7%
Pa
8.00 · 61.5%
Fe
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1137
eV/atom
Formation energy
-0.0856
eV/atom
Corrected total energy
-122.2413
eV
Raw total energy
-122.2413
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0245
eV
DOS at Fermi level
23.6580
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB4C8_1509_spg8

Decomposition

Pa2Fe U

Computed at

2025-06-21 11:33:20

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: agm097478261).

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 agm097478261
data_agm097478261
_cell_length_a     3.41753
_cell_length_b     9.82408
_cell_length_c     10.60045
_cell_angle_alpha  49.33535
_cell_angle_beta   90.47723
_cell_angle_gamma  97.45796
_cell_volume       266.30013
_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
  U1 U 0.45251 0.91684 0.05162 1.00000
  Pa1 Pa 0.00829 0.07361 0.18927 1.00000
  Pa2 Pa 0.15661 0.55717 0.25691 1.00000
  Pa3 Pa 0.32471 0.83720 0.58247 1.00000
  Pa4 Pa 0.51928 0.20218 0.61996 1.00000
  Pa5 Pa 0.70226 0.69176 0.41371 1.00000
  Pa6 Pa 0.57510 0.30693 0.22897 1.00000
  Pa7 Pa 0.63542 0.41252 0.84124 1.00000
  Pa8 Pa 0.81915 0.78136 0.88024 1.00000
  Fe1 Fe 0.02400 0.12850 0.86894 1.00000
  Fe2 Fe 0.18084 0.50209 0.98062 1.00000
  Fe3 Fe 0.12902 0.46692 0.60803 1.00000
  Fe4 Fe 0.97282 0.12293 0.47802 1.00000
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