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KPmAsO4

Alexandria ALEX

Alex-ID: agm005059635 · Space group: Imma (#74)

Basic Information

Formula
KPmAsO4
Alex-ID
agm005059635
Elements
4
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
220.71
ų
Cell a
6.4907
Å
Cell b
6.7855
Å
Cell c
6.7855
Å
α angle
63.19
°
β angle
61.43
°
γ angle
61.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KPmAsO4
K
2.00 · 14.3%
Pm
2.00 · 14.3%
As
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.4056
eV/atom
Formation energy
-2.2671
eV/atom
Corrected total energy
-92.4098
eV
Raw total energy
-86.7915
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5486
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_583_spg74

Decomposition

K3Pm(AsO4)2 K3Pm(AsO3)2 PmAsO4 Pm2O3

Computed at

2022-07-16 02:01:12.846445

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: agm005059635).

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 agm005059635
data_agm005059635
_cell_length_a     6.49067
_cell_length_b     6.78552
_cell_length_c     6.78552
_cell_angle_alpha  63.19110
_cell_angle_beta   61.42726
_cell_angle_gamma  61.42726
_cell_volume       220.71116
_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
  K1 K 0.50000 0.00000 0.50000 1.00000
  K2 K 0.00000 0.00000 0.50000 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Pm2 Pm 0.00000 0.50000 0.50000 1.00000
  As1 As 0.63766 0.61234 0.11234 1.00000
  As2 As 0.36234 0.38766 0.88766 1.00000
  O1 O 0.74779 0.70468 0.79975 1.00000
  O2 O 0.25221 0.70025 0.79532 1.00000
  O3 O 0.74779 0.29975 0.20468 1.00000
  O4 O 0.25221 0.29532 0.20025 1.00000
  O5 O 0.26977 0.72851 0.22851 1.00000
  O6 O 0.77321 0.72851 0.22851 1.00000
  O7 O 0.22679 0.27149 0.77149 1.00000
  O8 O 0.73023 0.27149 0.77149 1.00000
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