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CaP2WO7

Alexandria ALEX

Alex-ID: agm005225985 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
CaP2WO7
Alex-ID
agm005225985
Elements
4
Sites
22
Space group
P-1 (#2)
Crystal system
triclinic
Volume
280.92
ų
Cell a
5.8640
Å
Cell b
6.5999
Å
Cell c
8.0105
Å
α angle
83.84
°
β angle
85.46
°
γ angle
65.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaP2WO7
Ca
2.00 · 9.1%
P
4.00 · 18.2%
W
2.00 · 9.1%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.2613
eV/atom
Formation energy
-2.4942
eV/atom
Corrected total energy
-175.8371
eV
Raw total energy
-157.3031
eV

Electronic Structure

Indirect band gap
1.9905
eV
Direct band gap
1.9905
eV
DOS at Fermi level
0.0000
Total magnetisation
2.0024
μB

Additional Information

Prototype ID

ABC2D7_259_spg2

Decomposition

Ca2P2O7 P2WO7 W

Computed at

2023-05-09 07:00:42.527378

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: agm005225985).

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 agm005225985
data_agm005225985
_cell_length_a     5.86401
_cell_length_b     6.59991
_cell_length_c     8.01047
_cell_angle_alpha  83.84085
_cell_angle_beta   85.46101
_cell_angle_gamma  65.79340
_cell_volume       280.91800
_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 0.29346 0.67619 0.67138 1.00000
  Ca2 Ca 0.70654 0.32381 0.32862 1.00000
  P1 P 0.15952 0.64653 0.12752 1.00000
  P2 P 0.84048 0.35347 0.87248 1.00000
  P3 P 0.22771 0.22379 0.59209 1.00000
  P4 P 0.77229 0.77621 0.40791 1.00000
  W1 W 0.36085 0.07474 0.11658 1.00000
  W2 W 0.63915 0.92526 0.88342 1.00000
  O1 O 0.03231 0.73326 0.95707 1.00000
  O2 O 0.96769 0.26674 0.04293 1.00000
  O3 O 0.25441 0.80393 0.19473 1.00000
  O4 O 0.74559 0.19607 0.80527 1.00000
  O5 O 0.36535 0.40687 0.12759 1.00000
  O6 O 0.63465 0.59313 0.87241 1.00000
  O7 O 0.61516 0.64535 0.46658 1.00000
  O8 O 0.38484 0.35465 0.53342 1.00000
  O9 O 0.07788 0.19087 0.46139 1.00000
  O10 O 0.92212 0.80913 0.53861 1.00000
  O11 O 0.04752 0.37984 0.73713 1.00000
  O12 O 0.62300 0.00256 0.30844 1.00000
  O13 O 0.37700 0.99744 0.69156 1.00000
  O14 O 0.95248 0.62016 0.26287 1.00000
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