Navigation

HEAS Data Platform · Materials Science Database

Mn3V2Cr3O16

Alexandria ALEX

Alex-ID: agm003231069 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Mn3V2Cr3O16
Alex-ID
agm003231069
Elements
4
Sites
24
Space group
P1 (#1)
Crystal system
triclinic
Volume
266.14
ų
Cell a
5.8788
Å
Cell b
5.8742
Å
Cell c
8.8626
Å
α angle
90.16
°
β angle
89.18
°
γ angle
119.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3V2Cr3O16
Mn
3.00 · 12.5%
V
2.00 · 8.3%
Cr
3.00 · 12.5%
O
16.00 · 66.7%

Energy & Stability

Energy above hull
0.0808
eV/atom
Formation energy
-2.0250
eV/atom
Corrected total energy
-202.5481
eV
Raw total energy
-176.8659
eV

Electronic Structure

Indirect band gap
0.7846
eV
Direct band gap
0.8801
eV
DOS at Fermi level
-0.1624
Total magnetisation
17.0000
μB

Additional Information

Prototype ID

A2B3C3D16_1_spg8

Decomposition

V4Cr2O13 MnO2 Cr2O3 CrO2

Computed at

2021-12-11 06:28:40.969545

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: agm003231069).

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 agm003231069
data_agm003231069
_cell_length_a     5.87879
_cell_length_b     5.87424
_cell_length_c     8.86259
_cell_angle_alpha  90.15501
_cell_angle_beta   89.17653
_cell_angle_gamma  119.57873
_cell_volume       266.13890
_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
  Mn1 Mn 0.65286 0.83101 0.20884 1.00000
  Mn2 Mn 0.83242 0.65988 0.71332 1.00000
  Mn3 Mn 0.83167 0.16842 0.71257 1.00000
  V1 V 0.33826 0.66536 0.50182 1.00000
  V2 V 0.65973 0.32948 0.00096 1.00000
  Cr1 Cr 0.15707 0.81959 0.22280 1.00000
  Cr2 Cr 0.16594 0.33980 0.20749 1.00000
  Cr3 Cr 0.34154 0.16901 0.71245 1.00000
  O1 O 0.17755 0.82265 0.59725 1.00000
  O2 O 0.04783 0.53030 0.34478 1.00000
  O3 O 0.33432 0.68238 0.10061 1.00000
  O4 O 0.99019 0.99105 0.30399 1.00000
  O5 O 0.99224 0.99483 0.81160 1.00000
  O6 O 0.17723 0.35013 0.59411 1.00000
  O7 O 0.47535 0.95368 0.34097 1.00000
  O8 O 0.47816 0.53203 0.33720 1.00000
  O9 O 0.34850 0.17070 0.09375 1.00000
  O10 O 0.65545 0.82606 0.59697 1.00000
  O11 O 0.53256 0.48231 0.84139 1.00000
  O12 O 0.53343 0.04867 0.84050 1.00000
  O13 O 0.68148 0.33958 0.60195 1.00000
  O14 O 0.81885 0.64438 0.09832 1.00000
  O15 O 0.95626 0.47567 0.83684 1.00000
  O16 O 0.82111 0.17323 0.09524 1.00000
Get direct link