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PmCu2AsO6

Alexandria ALEX

Alex-ID: agm004975583 · Space group: C2/c (#15)

Basic Information

Formula
PmCu2AsO6
Alex-ID
agm004975583
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
257.96
ų
Cell a
6.5200
Å
Cell b
6.8463
Å
Cell c
6.8463
Å
α angle
86.44
°
β angle
67.12
°
γ angle
67.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmCu2AsO6
Pm
2.00 · 10.0%
Cu
4.00 · 20.0%
As
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.2407
eV/atom
Formation energy
-1.8152
eV/atom
Corrected total energy
-131.2431
eV
Raw total energy
-122.8156
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0552
eV
DOS at Fermi level
9.0154
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_389_spg15

Decomposition

PmAsO4 CuO

Computed at

2022-07-29 17:50:33.938890

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: agm004975583).

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 agm004975583
data_agm004975583
_cell_length_a     6.51998
_cell_length_b     6.84632
_cell_length_c     6.84632
_cell_angle_alpha  86.43608
_cell_angle_beta   67.11664
_cell_angle_gamma  67.11664
_cell_volume       257.96358
_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 0.81398 0.18602 1.00000
  Pm2 Pm 0.75000 0.18602 0.81398 1.00000
  Cu1 Cu 0.36428 0.66761 0.63027 1.00000
  Cu2 Cu 0.13572 0.36973 0.33239 1.00000
  Cu3 Cu 0.63572 0.33239 0.36973 1.00000
  Cu4 Cu 0.86428 0.63027 0.66761 1.00000
  As1 As 0.25000 0.16592 0.83408 1.00000
  As2 As 0.75000 0.83408 0.16592 1.00000
  O1 O 0.19348 0.93851 0.83073 1.00000
  O2 O 0.30652 0.16927 0.06149 1.00000
  O3 O 0.80652 0.06149 0.16927 1.00000
  O4 O 0.69348 0.83073 0.93851 1.00000
  O5 O 0.48941 0.83897 0.36363 1.00000
  O6 O 0.01059 0.63637 0.16103 1.00000
  O7 O 0.51059 0.16103 0.63637 1.00000
  O8 O 0.98941 0.36363 0.83897 1.00000
  O9 O 0.08114 0.76411 0.55978 1.00000
  O10 O 0.41886 0.44022 0.23589 1.00000
  O11 O 0.91886 0.23589 0.44022 1.00000
  O12 O 0.58114 0.55978 0.76411 1.00000
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