CaMgV(PO4)2

Alexandria ALEX

Alex-ID: agm010924702 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

CaMgV(PO4)2

Alex-ID

agm010924702

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

321.32

Å³

Cell a

5.4896

Cell b

7.3056

Cell c

9.0501

α angle

106.61

β angle

107.19

γ angle

98.55

Composition

Element Composition (atomic fraction)

Composition Info

Formula

CaMgV(PO4)2

2.00 · 7.7%

4.00 · 15.4%

16.00 · 61.5%

Energy & Stability

Energy above hull

0.0459

eV/atom

Formation energy

-2.9500

eV/atom

Corrected total energy

-203.1007

Raw total energy

-188.5000

Electronic Structure

Indirect band gap

2.4035

Direct band gap

2.4168

DOS at Fermi level

0.0000

Total magnetisation

6.0000

μB

Additional Information

Prototype ID

ABCD2E8_42_spg2

Decomposition

CaV2P2O9 Ca19Mg2(PO4)14 Mg3(PO4)2 V12P7 V4P3

Computed at

2025-03-12 11:13:51

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: agm010924702).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010924702
data_agm010924702
_cell_length_a     5.48959
_cell_length_b     7.30559
_cell_length_c     9.05005
_cell_angle_alpha  106.60809
_cell_angle_beta   107.18598
_cell_angle_gamma  98.55185
_cell_volume       321.32179
_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 0.77712 0.20950 0.04459 1.00000
  Ca2 Ca 0.22288 0.79050 0.95541 1.00000
  Mg1 Mg 0.68144 0.29783 0.68652 1.00000
  Mg2 Mg 0.31856 0.70217 0.31348 1.00000
  V1 V 0.91940 0.70328 0.55964 1.00000
  V2 V 0.08060 0.29672 0.44036 1.00000
  P1 P 0.86134 0.82262 0.22648 1.00000
  P2 P 0.13866 0.17738 0.77352 1.00000
  P3 P 0.46070 0.28275 0.29935 1.00000
  P4 P 0.53930 0.71725 0.70065 1.00000
  O1 O 0.01705 0.30069 0.89155 1.00000
  O2 O 0.56195 0.73602 0.18426 1.00000
  O3 O 0.09441 0.96308 0.77302 1.00000
  O4 O 0.75097 0.59181 0.72032 1.00000
  O5 O 0.43805 0.26398 0.81574 1.00000
  O6 O 0.55687 0.78971 0.55637 1.00000
  O7 O 0.44313 0.21029 0.44363 1.00000
  O8 O 0.59802 0.87921 0.86580 1.00000
  O9 O 0.90559 0.03692 0.22698 1.00000
  O10 O 0.40198 0.12079 0.13420 1.00000
  O11 O 0.98295 0.69931 0.10845 1.00000
  O12 O 0.03484 0.81534 0.39519 1.00000
  O13 O 0.96516 0.18466 0.60481 1.00000
  O14 O 0.74425 0.41728 0.35272 1.00000
  O15 O 0.24903 0.40819 0.27968 1.00000
  O16 O 0.25575 0.58272 0.64728 1.00000

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