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CaMn6(OF2)4

Alexandria ALEX

Alex-ID: agm005254221 · Space group: P1 (#1)

Basic Information

Formula
CaMn6(OF2)4
Alex-ID
agm005254221
Elements
4
Sites
19
Space group
P1 (#1)
Crystal system
triclinic
Volume
265.64
ų
Cell a
5.6949
Å
Cell b
6.2360
Å
Cell c
7.7561
Å
α angle
82.76
°
β angle
81.80
°
γ angle
78.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaMn6(OF2)4
Ca
1.00 · 5.3%
Mn
6.00 · 31.6%
O
4.00 · 21.1%
F
8.00 · 42.1%

Energy & Stability

Energy above hull
0.1788
eV/atom
Formation energy
-2.6559
eV/atom
Corrected total energy
-138.6786
eV
Raw total energy
-125.7843
eV

Electronic Structure

Indirect band gap
0.1760
eV
Direct band gap
0.2342
eV
DOS at Fermi level
1.6077
Total magnetisation
28.0000
μB

Additional Information

Prototype ID

AB4C6D8_23_spg1

Decomposition

CaF2 Mn3O4 MnF2

Computed at

2023-05-07 23:39:39.912059

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: agm005254221).

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 agm005254221
data_agm005254221
_cell_length_a     5.69487
_cell_length_b     6.23601
_cell_length_c     7.75608
_cell_angle_alpha  82.75721
_cell_angle_beta   81.80071
_cell_angle_gamma  78.31902
_cell_volume       265.63657
_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 0.52539 0.80191 0.19740 1.00000
  Mn1 Mn 0.41374 0.43393 0.96520 1.00000
  Mn2 Mn 0.68138 0.82364 0.68652 1.00000
  Mn3 Mn 0.54261 0.23353 0.36817 1.00000
  Mn4 Mn 0.93348 0.32666 0.65772 1.00000
  Mn5 Mn 0.02365 0.67203 0.33194 1.00000
  Mn6 Mn 0.01695 0.00386 0.96784 1.00000
  O1 O 0.83311 0.05278 0.74824 1.00000
  O2 O 0.64541 0.51197 0.74826 1.00000
  O3 O 0.68508 0.89204 0.43507 1.00000
  O4 O 0.35703 0.50366 0.22476 1.00000
  F1 F 0.81647 0.40553 0.39601 1.00000
  F2 F 0.90553 0.70511 0.06779 1.00000
  F3 F 0.64431 0.14113 0.09458 1.00000
  F4 F 0.25103 0.17945 0.55682 1.00000
  F5 F 0.40094 0.84277 0.90810 1.00000
  F6 F 0.06273 0.60769 0.60284 1.00000
  F7 F 0.14038 0.97803 0.21861 1.00000
  F8 F 0.13465 0.30094 0.89913 1.00000
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