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U(FeAs)3

Alexandria ALEX

Alex-ID: agm005402027 · Space group: Pm-3n (#223)

Alexandria Database API

Basic Information

Formula
U(FeAs)3
Alex-ID
agm005402027
Elements
3
Sites
14
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
259.47
ų
Cell a
6.3782
Å
Cell b
6.3782
Å
Cell c
6.3782
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U(FeAs)3
As
6.00 · 42.9%
U
2.00 · 14.3%
Fe
6.00 · 42.9%

Energy & Stability

Energy above hull
0.5684
eV/atom
Formation energy
0.1973
eV/atom
Corrected total energy
-98.4870
eV
Raw total energy
-98.4870
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.1686
Total magnetisation
13.3438
μB

Additional Information

Prototype ID

AB3C3_138_spg223

Decomposition

FeAs U3Fe3As4 Fe

Computed at

2022-10-03 09:04:18

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: agm005402027).

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 agm005402027
data_agm005402027
_cell_length_a     6.37816
_cell_length_b     6.37816
_cell_length_c     6.37816
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       259.46921
_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
  As1 As 0.00000 0.25000 0.50000 1.00000
  As2 As 0.00000 0.75000 0.50000 1.00000
  As3 As 0.50000 0.00000 0.75000 1.00000
  As4 As 0.75000 0.50000 0.00000 1.00000
  As5 As 0.50000 0.00000 0.25000 1.00000
  As6 As 0.25000 0.50000 0.00000 1.00000
  U1 U 0.50000 0.50000 0.50000 1.00000
  U2 U 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.25000 0.00000 0.50000 1.00000
  Fe2 Fe 0.00000 0.50000 0.25000 1.00000
  Fe3 Fe 0.50000 0.75000 0.00000 1.00000
  Fe4 Fe 0.75000 0.00000 0.50000 1.00000
  Fe5 Fe 0.00000 0.50000 0.75000 1.00000
  Fe6 Fe 0.50000 0.25000 0.00000 1.00000
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