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PmCrAsO6

Alexandria ALEX

Alex-ID: agm005102008 · Space group: P4_2nm (#102)

Basic Information

Formula
PmCrAsO6
Alex-ID
agm005102008
Elements
4
Sites
18
Space group
P4_2nm (#102)
Crystal system
tetragonal
Volume
219.16
ų
Cell a
4.8261
Å
Cell b
4.8261
Å
Cell c
9.4097
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmCrAsO6
Pm
2.00 · 11.1%
Cr
2.00 · 11.1%
As
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.3196
eV/atom
Formation energy
-2.2407
eV/atom
Corrected total energy
-137.8787
eV
Raw total energy
-125.4252
eV

Electronic Structure

Indirect band gap
0.1276
eV
Direct band gap
0.1373
eV
DOS at Fermi level
6.3315
Total magnetisation
3.9794
μB

Additional Information

Prototype ID

ABCD6_13_spg102

Decomposition

CrO2 PmAsO4

Computed at

2022-08-09 08:30:07.018561

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: agm005102008).

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 agm005102008
data_agm005102008
_cell_length_a     4.82609
_cell_length_b     4.82609
_cell_length_c     9.40968
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       219.16229
_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 0.50000 0.50000 0.16995 1.00000
  Pm2 Pm 0.00000 0.00000 0.66995 1.00000
  Cr1 Cr 0.50000 0.50000 0.50246 1.00000
  Cr2 Cr 0.00000 0.00000 0.00246 1.00000
  As1 As 0.50000 0.50000 0.83096 1.00000
  As2 As 0.00000 0.00000 0.33096 1.00000
  O1 O 0.20354 0.79646 0.46982 1.00000
  O2 O 0.79646 0.20354 0.46982 1.00000
  O3 O 0.29646 0.29646 0.96982 1.00000
  O4 O 0.70354 0.70354 0.96982 1.00000
  O5 O 0.16911 0.83089 0.17584 1.00000
  O6 O 0.83089 0.16911 0.17584 1.00000
  O7 O 0.33089 0.33089 0.67584 1.00000
  O8 O 0.66911 0.66911 0.67584 1.00000
  O9 O 0.77093 0.22907 0.85265 1.00000
  O10 O 0.22907 0.77093 0.85265 1.00000
  O11 O 0.72907 0.72907 0.35265 1.00000
  O12 O 0.27093 0.27093 0.35265 1.00000
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