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HfMn2V3(PO4)6

Alexandria ALEX

Alex-ID: agm010965512 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula
HfMn2V3(PO4)6
Alex-ID
agm010965512
Elements
5
Sites
36
Space group
R3 (#146)
Crystal system
trigonal
Volume
467.03
ų
Cell a
8.7159
Å
Cell b
8.7159
Å
Cell c
8.7159
Å
α angle
59.89
°
β angle
59.89
°
γ angle
59.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfMn2V3(PO4)6
Hf
1.00 · 2.8%
Mn
2.00 · 5.6%
V
3.00 · 8.3%
P
6.00 · 16.7%
O
24.00 · 66.7%

Energy & Stability

Energy above hull
0.0277
eV/atom
Formation energy
-2.7532
eV/atom
Corrected total energy
-306.2204
eV
Raw total energy
-280.9577
eV

Electronic Structure

Indirect band gap
0.0747
eV
Direct band gap
0.0842
eV
DOS at Fermi level
10.9737
Total magnetisation
15.0000
μB

Additional Information

Prototype ID

AB2C3D6E24_0_spg146

Decomposition

Mn3V4(PO4)6 V4O9 Mn5V2(P2O7)4 VPO4 HfP2O7

Computed at

2025-03-12 07:11:16

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: agm010965512).

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 agm010965512
data_agm010965512
_cell_length_a     8.71587
_cell_length_b     8.71587
_cell_length_c     8.71587
_cell_angle_alpha  59.89091
_cell_angle_beta   59.89091
_cell_angle_gamma  59.89091
_cell_volume       467.02612
_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
  Hf1 Hf 0.85588 0.85588 0.85588 1.00000
  Mn1 Mn 0.00310 0.00310 0.00310 1.00000
  Mn2 Mn 0.49995 0.49995 0.49995 1.00000
  V1 V 0.14482 0.14482 0.14482 1.00000
  V2 V 0.35612 0.35612 0.35612 1.00000
  V3 V 0.64332 0.64332 0.64332 1.00000
  P1 P 0.74816 0.04447 0.45092 1.00000
  P2 P 0.04447 0.45092 0.74816 1.00000
  P3 P 0.53863 0.25514 0.95939 1.00000
  P4 P 0.95939 0.53863 0.25514 1.00000
  P5 P 0.25514 0.95939 0.53863 1.00000
  P6 P 0.45092 0.74816 0.04447 1.00000
  O1 O 0.31698 0.11554 0.49935 1.00000
  O2 O 0.49935 0.31698 0.11554 1.00000
  O3 O 0.91207 0.06394 0.26005 1.00000
  O4 O 0.11554 0.49935 0.31698 1.00000
  O5 O 0.80821 0.00479 0.61022 1.00000
  O6 O 0.58550 0.23742 0.43763 1.00000
  O7 O 0.06394 0.26005 0.91207 1.00000
  O8 O 0.23742 0.43763 0.58550 1.00000
  O9 O 0.38551 0.18977 0.99791 1.00000
  O10 O 0.43763 0.58550 0.23742 1.00000
  O11 O 0.73379 0.09200 0.94419 1.00000
  O12 O 0.99791 0.38551 0.18977 1.00000
  O13 O 0.00479 0.61022 0.80821 1.00000
  O14 O 0.26005 0.91207 0.06394 1.00000
  O15 O 0.55796 0.41446 0.76411 1.00000
  O16 O 0.61022 0.80821 0.00479 1.00000
  O17 O 0.76411 0.55796 0.41446 1.00000
  O18 O 0.94419 0.73379 0.09200 1.00000
  O19 O 0.41446 0.76411 0.55796 1.00000
  O20 O 0.18977 0.99791 0.38551 1.00000
  O21 O 0.88436 0.49140 0.69221 1.00000
  O22 O 0.09200 0.94419 0.73379 1.00000
  O23 O 0.49140 0.69221 0.88436 1.00000
  O24 O 0.69221 0.88436 0.49140 1.00000
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