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CaMn6O5F7

Alexandria ALEX

Alex-ID: agm005287281 · Space group: P1 (#1)

Basic Information

Formula
CaMn6O5F7
Alex-ID
agm005287281
Elements
4
Sites
19
Space group
P1 (#1)
Crystal system
triclinic
Volume
261.47
ų
Cell a
9.1435
Å
Cell b
5.5285
Å
Cell c
6.3503
Å
α angle
80.95
°
β angle
56.94
°
γ angle
76.56
°

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
0.1352
eV/atom
Formation energy
-2.6174
eV/atom
Corrected total energy
-141.4840
eV
Raw total energy
-127.8874
eV

Electronic Structure

Indirect band gap
0.4981
eV
Direct band gap
0.5890
eV
DOS at Fermi level
0.0320
Total magnetisation
27.0000
μB

Additional Information

Prototype ID

AB5C6D7_17_spg1

Decomposition

Mn2O3 CaF2 Mn3O4 MnF2

Computed at

2024-10-10 12:29:51

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: agm005287281).

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 agm005287281
data_agm005287281
_cell_length_a     9.14348
_cell_length_b     5.52848
_cell_length_c     6.35026
_cell_angle_alpha  80.95208
_cell_angle_beta   56.93684
_cell_angle_gamma  76.55892
_cell_volume       261.47144
_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 0.42702 0.67912 0.87630 1.00000
  Mn1 Mn 0.86117 0.79266 0.51125 1.00000
  Mn2 Mn 0.70230 0.36141 0.35879 1.00000
  Mn3 Mn 0.23171 0.64118 0.51050 1.00000
  Mn4 Mn 0.10221 0.19379 0.35065 1.00000
  Mn5 Mn 0.54005 0.03050 0.12770 1.00000
  Mn6 Mn 0.96813 0.04595 0.92743 1.00000
  O1 O 0.71787 0.53863 0.56643 1.00000
  O2 O 0.93207 0.12751 0.24517 1.00000
  O3 O 0.71913 0.17535 0.10289 1.00000
  O4 O 0.98949 0.90875 0.65139 1.00000
  O5 O 0.33303 0.91215 0.22250 1.00000
  F1 F 0.60374 0.00990 0.75273 1.00000
  F2 F 0.40010 0.36750 0.18034 1.00000
  F3 F 0.22128 0.88850 0.78558 1.00000
  F4 F 0.43139 0.44335 0.58657 1.00000
  F5 F 0.66126 0.70014 0.14964 1.00000
  F6 F 0.07384 0.35709 0.67160 1.00000
  F7 F 0.10272 0.57652 0.22461 1.00000
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