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Pm2CrO8

Alexandria ALEX

Alex-ID: agm005962897 · Space group: P-1 (#2)

Basic Information

Formula
Pm2CrO8
Alex-ID
agm005962897
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
149.61
ų
Cell a
5.1251
Å
Cell b
6.4201
Å
Cell c
6.1147
Å
α angle
104.66
°
β angle
119.06
°
γ angle
106.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2CrO8
Pm
2.00 · 18.2%
Cr
1.00 · 9.1%
O
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1692
eV/atom
Formation energy
-2.3247
eV/atom
Corrected total energy
-84.3619
eV
Raw total energy
-76.7305
eV

Electronic Structure

Indirect band gap
0.0017
eV
Direct band gap
0.0488
eV
DOS at Fermi level
4.6643
Total magnetisation
-2.0591
μB

Additional Information

Prototype ID

AB2C8_1978_spg2

Decomposition

PmCrO4 PmO8 PmO2

Computed at

2023-09-28 05:31:26

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: agm005962897).

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 agm005962897
data_agm005962897
_cell_length_a     5.12507
_cell_length_b     6.42012
_cell_length_c     6.11470
_cell_angle_alpha  104.65929
_cell_angle_beta   119.05810
_cell_angle_gamma  106.24887
_cell_volume       149.61360
_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 0.53048 0.31368 0.67739 1.00000
  Pm2 Pm 0.46952 0.68632 0.32261 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  O1 O 0.61066 0.98202 0.74977 1.00000
  O2 O 0.81053 0.83128 0.16709 1.00000
  O3 O 0.84868 0.68514 0.72800 1.00000
  O4 O 0.87616 0.63481 0.19052 1.00000
  O5 O 0.12384 0.36519 0.80948 1.00000
  O6 O 0.15132 0.31486 0.27200 1.00000
  O7 O 0.18947 0.16872 0.83291 1.00000
  O8 O 0.38934 0.01798 0.25023 1.00000
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