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BaVCo(P2O7)2

Alexandria ALEX

Alex-ID: agm011029640 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
BaVCo(P2O7)2
Alex-ID
agm011029640
Elements
5
Sites
21
Space group
P1 (#1)
Crystal system
triclinic
Volume
288.21
ų
Cell a
4.9726
Å
Cell b
7.3260
Å
Cell c
8.1695
Å
α angle
88.01
°
β angle
88.36
°
γ angle
75.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaVCo(P2O7)2
Ba
1.00 · 4.8%
V
1.00 · 4.8%
Co
1.00 · 4.8%
P
4.00 · 19.0%
O
14.00 · 66.7%

Energy & Stability

Energy above hull
0.1068
eV/atom
Formation energy
-2.5936
eV/atom
Corrected total energy
-163.6859
eV
Raw total energy
-150.2979
eV

Electronic Structure

Indirect band gap
0.5916
eV
Direct band gap
0.7706
eV
DOS at Fermi level
-0.1310
Total magnetisation
2.0043
μB

Additional Information

Prototype ID

ABCD4E14_1_spg1

Decomposition

Co(PO3)2 BaV(PO4)2

Computed at

2024-04-09 12:32:08

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: agm011029640).

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 agm011029640
data_agm011029640
_cell_length_a     4.97263
_cell_length_b     7.32604
_cell_length_c     8.16946
_cell_angle_alpha  88.01234
_cell_angle_beta   88.36095
_cell_angle_gamma  75.74103
_cell_volume       288.20689
_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
  Ba1 Ba 0.13624 0.23287 0.46150 1.00000
  V1 V 0.77404 0.73855 0.50474 1.00000
  Co1 Co 0.21156 0.26059 0.00105 1.00000
  P1 P 0.62049 0.48877 0.20189 1.00000
  P2 P 0.73321 0.12272 0.76332 1.00000
  P3 P 0.25773 0.85766 0.25141 1.00000
  P4 P 0.37666 0.51746 0.71313 1.00000
  O1 O 0.00377 0.79772 0.32917 1.00000
  O2 O 0.77889 0.97149 0.62844 1.00000
  O3 O 0.86279 0.43460 0.08606 1.00000
  O4 O 0.72327 0.52597 0.37706 1.00000
  O5 O 0.56915 0.65337 0.68044 1.00000
  O6 O 0.44172 0.88522 0.39733 1.00000
  O7 O 0.43634 0.69734 0.14154 1.00000
  O8 O 0.54755 0.30945 0.64866 1.00000
  O9 O 0.55610 0.09120 0.90807 1.00000
  O10 O 0.43071 0.35605 0.22343 1.00000
  O11 O 0.29762 0.49478 0.88895 1.00000
  O12 O 0.13138 0.56947 0.59392 1.00000
  O13 O 0.16168 0.04136 0.15839 1.00000
  O14 O 0.00459 0.17544 0.79139 1.00000
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