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CaAlV(P2O7)2

Alexandria ALEX

Alex-ID: agm011036743 · Space group: P1 (#1)

Basic Information

Formula
CaAlV(P2O7)2
Alex-ID
agm011036743
Elements
5
Sites
21
Space group
P1 (#1)
Crystal system
triclinic
Volume
266.24
ų
Cell a
4.8710
Å
Cell b
7.0555
Å
Cell c
8.2041
Å
α angle
91.60
°
β angle
90.31
°
γ angle
109.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaAlV(P2O7)2
Ca
1.00 · 4.8%
Al
1.00 · 4.8%
V
1.00 · 4.8%
P
4.00 · 19.0%
O
14.00 · 66.7%

Energy & Stability

Energy above hull
0.0368
eV/atom
Formation energy
-2.9078
eV/atom
Corrected total energy
-166.9839
eV
Raw total energy
-155.4698
eV

Electronic Structure

Indirect band gap
2.0685
eV
Direct band gap
2.0755
eV
DOS at Fermi level
0.0000
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABCD4E14_13_spg1

Decomposition

CaV2(P2O7)2 Ca4P6O19 Al(PO3)3 AlPO4

Computed at

2024-04-08 11:56:20

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: agm011036743).

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 agm011036743
data_agm011036743
_cell_length_a     4.87097
_cell_length_b     7.05554
_cell_length_c     8.20415
_cell_angle_alpha  91.60263
_cell_angle_beta   90.31147
_cell_angle_gamma  109.13397
_cell_volume       266.24197
_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 0.53283 0.79991 0.61755 1.00000
  Al1 Al 0.22077 0.72173 0.00930 1.00000
  V1 V 0.79663 0.29136 0.48769 1.00000
  P1 P 0.61728 0.48413 0.82847 1.00000
  P2 P 0.80149 0.91638 0.20958 1.00000
  P3 P 0.22984 0.08803 0.72543 1.00000
  P4 P 0.40223 0.51666 0.30766 1.00000
  O1 O 0.94726 0.12176 0.67401 1.00000
  O2 O 0.88125 0.10355 0.31918 1.00000
  O3 O 0.85755 0.53470 0.95347 1.00000
  O4 O 0.72368 0.50076 0.65052 1.00000
  O5 O 0.58034 0.37575 0.31593 1.00000
  O6 O 0.42103 0.09021 0.57422 1.00000
  O7 O 0.41361 0.25642 0.85521 1.00000
  O8 O 0.63177 0.74368 0.34469 1.00000
  O9 O 0.58659 0.90288 0.07141 1.00000
  O10 O 0.41615 0.61311 0.84149 1.00000
  O11 O 0.26238 0.52040 0.14480 1.00000
  O12 O 0.19645 0.50226 0.45490 1.00000
  O13 O 0.18118 0.88833 0.80877 1.00000
  O14 O 0.06352 0.86147 0.15581 1.00000
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