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Cs3Mn3V4O16

Alexandria ALEX

Alex-ID: agm005233197 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Cs3Mn3V4O16
Alex-ID
agm005233197
Elements
4
Sites
26
Space group
P-1 (#2)
Crystal system
triclinic
Volume
461.09
ų
Cell a
5.2967
Å
Cell b
7.6310
Å
Cell c
11.7851
Å
α angle
102.19
°
β angle
89.96
°
γ angle
97.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Mn3V4O16
Cs
3.00 · 11.5%
Mn
3.00 · 11.5%
V
4.00 · 15.4%
O
16.00 · 61.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.3218
eV/atom
Corrected total energy
-206.2514
eV
Raw total energy
-183.2442
eV

Electronic Structure

Indirect band gap
0.9380
eV
Direct band gap
0.9463
eV
DOS at Fermi level
-0.0580
Total magnetisation
12.0000
μB

Additional Information

Prototype ID

A3B3C4D16_29_spg2

Decomposition

Cs3Mn3V4O16

Computed at

2023-05-10 18:31:08.819840

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: agm005233197).

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 agm005233197
data_agm005233197
_cell_length_a     5.29667
_cell_length_b     7.63103
_cell_length_c     11.78510
_cell_angle_alpha  102.18831
_cell_angle_beta   89.95686
_cell_angle_gamma  97.81318
_cell_volume       461.09102
_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
  Cs1 Cs 0.87334 0.26098 0.51995 1.00000
  Cs2 Cs 0.00000 0.00000 0.00000 1.00000
  Cs3 Cs 0.12666 0.73902 0.48004 1.00000
  Mn1 Mn 0.01100 0.55917 0.13138 1.00000
  Mn2 Mn 0.98900 0.44083 0.86862 1.00000
  Mn3 Mn 0.50000 0.50000 0.00000 1.00000
  V1 V 0.47553 0.67447 0.76508 1.00000
  V2 V 0.53371 0.86670 0.23178 1.00000
  V3 V 0.52447 0.32553 0.23492 1.00000
  V4 V 0.46629 0.13330 0.76822 1.00000
  O1 O 0.65968 0.60599 0.87115 1.00000
  O2 O 0.78123 0.23892 0.76573 1.00000
  O3 O 0.34032 0.39401 0.12885 1.00000
  O4 O 0.38303 0.35790 0.36152 1.00000
  O5 O 0.29884 0.27101 0.87032 1.00000
  O6 O 0.61697 0.64210 0.63848 1.00000
  O7 O 0.82839 0.45163 0.25290 1.00000
  O8 O 0.33781 0.10072 0.63507 1.00000
  O9 O 0.70116 0.72899 0.12968 1.00000
  O10 O 0.45501 0.91635 0.81384 1.00000
  O11 O 0.19562 0.61260 0.99281 1.00000
  O12 O 0.66219 0.89928 0.36493 1.00000
  O13 O 0.21877 0.76108 0.23427 1.00000
  O14 O 0.54499 0.08365 0.18616 1.00000
  O15 O 0.80438 0.38740 0.00719 1.00000
  O16 O 0.17161 0.54837 0.74710 1.00000
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