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PmCr2O6

Alexandria ALEX

Alex-ID: agm005687512 · Space group: C2/c (#15)

Basic Information

Formula
PmCr2O6
Alex-ID
agm005687512
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
306.65
ų
Cell a
5.9523
Å
Cell b
7.3919
Å
Cell c
7.3919
Å
α angle
89.22
°
β angle
76.29
°
γ angle
76.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmCr2O6
Pm
2.00 · 11.1%
Cr
4.00 · 22.2%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1647
eV/atom
Formation energy
-2.3521
eV/atom
Corrected total energy
-149.8313
eV
Raw total energy
-133.3519
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
9.1223
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

AB2C6_147_spg15

Decomposition

CrO2 PmCrO4

Computed at

2023-07-09 01:52:47.753387

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: agm005687512).

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 agm005687512
data_agm005687512
_cell_length_a     5.95229
_cell_length_b     7.39189
_cell_length_c     7.39189
_cell_angle_alpha  89.21695
_cell_angle_beta   76.28789
_cell_angle_gamma  76.28790
_cell_volume       306.64700
_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
  Pm1 Pm 0.25000 0.11042 0.88958 1.00000
  Pm2 Pm 0.75000 0.88958 0.11042 1.00000
  Cr1 Cr 0.26133 0.61585 0.77179 1.00000
  Cr2 Cr 0.23867 0.22821 0.38415 1.00000
  Cr3 Cr 0.73867 0.38415 0.22821 1.00000
  Cr4 Cr 0.76133 0.77179 0.61585 1.00000
  O1 O 0.53932 0.64157 0.62813 1.00000
  O2 O 0.96068 0.37187 0.35843 1.00000
  O3 O 0.46068 0.35843 0.37187 1.00000
  O4 O 0.03932 0.62813 0.64157 1.00000
  O5 O 0.79165 0.88780 0.41655 1.00000
  O6 O 0.70835 0.58345 0.11220 1.00000
  O7 O 0.20835 0.11220 0.58345 1.00000
  O8 O 0.29165 0.41655 0.88780 1.00000
  O9 O 0.14059 0.81855 0.92511 1.00000
  O10 O 0.35941 0.07489 0.18145 1.00000
  O11 O 0.85941 0.18145 0.07489 1.00000
  O12 O 0.64059 0.92511 0.81855 1.00000
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