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HEAS Data Platform · Materials Science Database

CaMn6O5F7

Alexandria ALEX

Alex-ID: agm005223858 · Space group: P1 (#1)

Basic Information

Formula
CaMn6O5F7
Alex-ID
agm005223858
Elements
4
Sites
19
Space group
P1 (#1)
Crystal system
triclinic
Volume
268.15
ų
Cell a
6.0198
Å
Cell b
6.6456
Å
Cell c
7.1675
Å
α angle
106.28
°
β angle
102.78
°
γ angle
88.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaMn6O5F7
Ca
1.00 · 5.3%
Mn
6.00 · 31.6%
O
5.00 · 26.3%
F
7.00 · 36.8%

Energy & Stability

Energy above hull
0.1718
eV/atom
Formation energy
-2.5807
eV/atom
Corrected total energy
-140.7883
eV
Raw total energy
-127.1918
eV

Electronic Structure

Indirect band gap
0.3988
eV
Direct band gap
0.4304
eV
DOS at Fermi level
0.0566
Total magnetisation
27.0000
μB

Additional Information

Prototype ID

AB5C6D7_9_spg1

Decomposition

Mn2O3 CaF2 Mn3O4 MnF2

Computed at

2023-05-07 23:54:41.805329

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: agm005223858).

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 agm005223858
data_agm005223858
_cell_length_a     6.01976
_cell_length_b     6.64563
_cell_length_c     7.16754
_cell_angle_alpha  106.27912
_cell_angle_beta   102.77580
_cell_angle_gamma  88.89444
_cell_volume       268.14848
_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 0.35410 0.84202 0.34218 1.00000
  Mn1 Mn 0.76063 0.58888 0.15771 1.00000
  Mn2 Mn 0.34297 0.34949 0.32584 1.00000
  Mn3 Mn 0.74383 0.62863 0.68157 1.00000
  Mn4 Mn 0.32420 0.31096 0.83903 1.00000
  Mn5 Mn 0.95098 0.08432 0.50361 1.00000
  Mn6 Mn 0.94610 0.04184 0.00621 1.00000
  O1 O 0.59762 0.58538 0.38913 1.00000
  O2 O 0.19836 0.23618 0.02774 1.00000
  O3 O 0.08855 0.10393 0.29031 1.00000
  O4 O 0.82960 0.76653 0.98018 1.00000
  O5 O 0.24603 0.04757 0.63926 1.00000
  F1 F 0.63152 0.07978 0.35393 1.00000
  F2 F 0.97917 0.39319 0.67779 1.00000
  F3 F 0.82927 0.96532 0.69696 1.00000
  F4 F 0.45465 0.41625 0.64874 1.00000
  F5 F 0.09122 0.60650 0.34493 1.00000
  F6 F 0.68391 0.27269 0.99379 1.00000
  F7 F 0.38480 0.60763 0.01778 1.00000
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