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UCrO4

Alexandria ALEX

Alex-ID: agm005261237 · Space group: Pbcn (#60)

Alexandria Database API

Basic Information

Formula
UCrO4
Alex-ID
agm005261237
Elements
3
Sites
24
Space group
Pbcn (#60)
Crystal system
orthorhombic
Volume
303.18
ų
Cell a
4.8932
Å
Cell b
5.1701
Å
Cell c
11.9841
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UCrO4
U
4.00 · 16.7%
Cr
4.00 · 16.7%
O
16.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.1585
eV/atom
Corrected total energy
-238.7815
eV
Raw total energy
-219.4928
eV

Electronic Structure

Indirect band gap
0.3451
eV
Direct band gap
0.3972
eV
DOS at Fermi level
2.3278
Total magnetisation
16.0008
μB

Additional Information

Prototype ID

ABC4_21_spg14

Decomposition

UCrO4

Computed at

2023-05-09 23:54:01.713389

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: agm005261237).

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 agm005261237
data_agm005261237
_cell_length_a     4.89325
_cell_length_b     5.17006
_cell_length_c     11.98414
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       303.17964
_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 0.50000 0.75000 0.66901 1.00000
  U2 U 0.50000 0.25000 0.33099 1.00000
  U3 U 0.00000 0.75000 0.16901 1.00000
  U4 U 0.00000 0.25000 0.83099 1.00000
  Cr1 Cr 0.00000 0.75000 0.43691 1.00000
  Cr2 Cr 0.50000 0.75000 0.93691 1.00000
  Cr3 Cr 0.50000 0.25000 0.06309 1.00000
  Cr4 Cr 0.00000 0.25000 0.56309 1.00000
  O1 O 0.72047 0.09320 0.18978 1.00000
  O2 O 0.22784 0.42672 0.44622 1.00000
  O3 O 0.77953 0.09320 0.68978 1.00000
  O4 O 0.77953 0.59320 0.31022 1.00000
  O5 O 0.27953 0.40680 0.18978 1.00000
  O6 O 0.72784 0.07328 0.94622 1.00000
  O7 O 0.72784 0.57328 0.05378 1.00000
  O8 O 0.27216 0.92672 0.05378 1.00000
  O9 O 0.27953 0.90680 0.81022 1.00000
  O10 O 0.27216 0.42672 0.94622 1.00000
  O11 O 0.77216 0.07328 0.44622 1.00000
  O12 O 0.22047 0.40680 0.68978 1.00000
  O13 O 0.22784 0.92672 0.55378 1.00000
  O14 O 0.22047 0.90680 0.31022 1.00000
  O15 O 0.72047 0.59320 0.81022 1.00000
  O16 O 0.77216 0.57328 0.55378 1.00000
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