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HEAS Data Platform · Materials Science Database

Ca2PmWO6

Alexandria ALEX

Alex-ID: agm004952182 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Ca2PmWO6
Alex-ID
agm004952182
Elements
4
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
144.09
ų
Cell a
5.7924
Å
Cell b
5.7826
Å
Cell c
5.9776
Å
α angle
61.74
°
β angle
61.06
°
γ angle
59.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2PmWO6
Ca
2.00 · 20.0%
Pm
1.00 · 10.0%
W
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0842
eV/atom
Formation energy
-3.0997
eV/atom
Corrected total energy
-82.4541
eV
Raw total energy
-73.8893
eV

Electronic Structure

Indirect band gap
2.5130
eV
Direct band gap
2.5159
eV
DOS at Fermi level
0.0000
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

Pm6WO12 Ca3WO6 W

Computed at

2022-07-29 09:18:25.121843

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: agm004952182).

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 agm004952182
data_agm004952182
_cell_length_a     5.79244
_cell_length_b     5.78261
_cell_length_c     5.97756
_cell_angle_alpha  61.74001
_cell_angle_beta   61.05987
_cell_angle_gamma  59.65433
_cell_volume       144.09335
_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
  Ca1 Ca 0.52708 0.53877 0.39559 1.00000
  Ca2 Ca 0.03136 0.03520 0.91051 1.00000
  Pm1 Pm 0.80642 0.81342 0.57178 1.00000
  W1 W 0.31656 0.31950 0.04377 1.00000
  O1 O 0.57704 0.19110 0.25242 1.00000
  O2 O 0.19683 0.97608 0.25097 1.00000
  O3 O 0.98398 0.56391 0.24545 1.00000
  O4 O 0.43586 0.66678 0.78571 1.00000
  O5 O 0.66259 0.12389 0.78642 1.00000
  O6 O 0.12386 0.43294 0.77258 1.00000
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