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U5Cr3

Alexandria ALEX

Alex-ID: agm007991284 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
U5Cr3
Alex-ID
agm007991284
Elements
2
Sites
32
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
557.05
ų
Cell a
10.5269
Å
Cell b
10.5269
Å
Cell c
5.0268
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U5Cr3
U
20.00 · 62.5%
Cr
12.00 · 37.5%

Energy & Stability

Energy above hull
0.2834
eV/atom
Formation energy
0.2834
eV/atom
Corrected total energy
-332.1744
eV
Raw total energy
-332.1744
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
67.9383
Total magnetisation
0.0016
μB

Additional Information

Prototype ID

A3B5_399_spg140

Decomposition

Cr U

Computed at

2024-07-09 01:21:01.025933

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: agm007991284).

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 agm007991284
data_agm007991284
_cell_length_a     10.52686
_cell_length_b     10.52686
_cell_length_c     5.02682
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       557.04573
_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 0.93940 0.72673 0.74997 1.00000
  U2 U 0.06060 0.72673 0.24997 1.00000
  U3 U 0.93940 0.27327 0.24997 1.00000
  U4 U 0.06060 0.27327 0.74997 1.00000
  U5 U 0.22673 0.43940 0.24997 1.00000
  U6 U 0.77327 0.43940 0.74997 1.00000
  U7 U 0.22673 0.56060 0.74997 1.00000
  U8 U 0.77327 0.56060 0.24997 1.00000
  U9 U 0.56060 0.77327 0.25003 1.00000
  U10 U 0.43940 0.77327 0.75003 1.00000
  U11 U 0.56060 0.22673 0.75003 1.00000
  U12 U 0.43940 0.22673 0.25003 1.00000
  U13 U 0.27327 0.06060 0.75003 1.00000
  U14 U 0.72673 0.06060 0.25003 1.00000
  U15 U 0.27327 0.93940 0.25003 1.00000
  U16 U 0.72673 0.93940 0.75003 1.00000
  U17 U 0.00000 0.00000 0.50000 1.00000
  U18 U 0.00000 0.00000 0.00000 1.00000
  U19 U 0.50000 0.50000 0.00000 1.00000
  U20 U 0.50000 0.50000 0.50000 1.00000
  Cr1 Cr 0.79452 0.20548 0.75000 1.00000
  Cr2 Cr 0.20548 0.20548 0.25000 1.00000
  Cr3 Cr 0.79452 0.79452 0.25000 1.00000
  Cr4 Cr 0.20548 0.79452 0.75000 1.00000
  Cr5 Cr 0.70548 0.29452 0.25000 1.00000
  Cr6 Cr 0.29452 0.29452 0.75000 1.00000
  Cr7 Cr 0.70548 0.70548 0.75000 1.00000
  Cr8 Cr 0.29452 0.70548 0.25000 1.00000
  Cr9 Cr 0.00000 0.50000 0.00018 1.00000
  Cr10 Cr 0.00000 0.50000 0.50018 1.00000
  Cr11 Cr 0.50000 0.00000 0.99982 1.00000
  Cr12 Cr 0.50000 0.00000 0.49982 1.00000
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