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Ca2PrUCr4O12

Alexandria ALEX

Alex-ID: agm011370586 · Space group: Pm (#6)

Basic Information

Formula
Ca2PrUCr4O12
Alex-ID
agm011370586
Elements
5
Sites
20
Space group
Pm (#6)
Crystal system
monoclinic
Volume
233.76
ų
Cell a
7.7283
Å
Cell b
5.3807
Å
Cell c
5.6214
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2PrUCr4O12
Ca
2.00 · 10.0%
Pr
1.00 · 5.0%
U
1.00 · 5.0%
Cr
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0629
eV/atom
Formation energy
-2.9735
eV/atom
Corrected total energy
-177.5388
eV
Raw total energy
-161.0593
eV

Electronic Structure

Indirect band gap
0.2417
eV
Direct band gap
0.2479
eV
DOS at Fermi level
3.3875
Total magnetisation
13.0006
μB

Additional Information

Prototype ID

ABC2D4E12_3_spg1

Decomposition

PrUO4 CaCr2O4

Computed at

2024-05-14 21:06:37.791146

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: agm011370586).

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 agm011370586
data_agm011370586
_cell_length_a     7.72833
_cell_length_b     5.38068
_cell_length_c     5.62139
_cell_angle_alpha  90.00286
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       233.75835
_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
  Ca1 Ca 0.50000 0.98736 0.05251 1.00000
  Ca2 Ca 0.00000 0.48637 0.43735 1.00000
  Pr1 Pr 0.50000 0.51573 0.55636 1.00000
  U1 U 0.00000 0.01971 0.92196 1.00000
  Cr1 Cr 0.24997 0.99639 0.49269 1.00000
  Cr2 Cr 0.75010 0.50593 0.00343 1.00000
  Cr3 Cr 0.75003 0.99639 0.49269 1.00000
  Cr4 Cr 0.24990 0.50593 0.00343 1.00000
  O1 O 0.50000 0.09127 0.46175 1.00000
  O2 O 0.50000 0.40812 0.97373 1.00000
  O3 O 0.00000 0.90139 0.55152 1.00000
  O4 O 0.00000 0.63070 0.02734 1.00000
  O5 O 0.18391 0.18891 0.19003 1.00000
  O6 O 0.81351 0.28907 0.71486 1.00000
  O7 O 0.70834 0.80925 0.80236 1.00000
  O8 O 0.29035 0.69011 0.30536 1.00000
  O9 O 0.29166 0.80925 0.80236 1.00000
  O10 O 0.70965 0.69011 0.30536 1.00000
  O11 O 0.81609 0.18891 0.19003 1.00000
  O12 O 0.18649 0.28907 0.71486 1.00000
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