CaMn8(OF)8

Alexandria ALEX

Alex-ID: agm005262386 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

CaMn8(OF)8

Alex-ID

agm005262386

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

297.55

Å³

Cell a

4.7705

Cell b

4.8151

Cell c

12.9582

α angle

88.81

β angle

89.89

γ angle

89.04

Composition

Element Composition (atomic fraction)

Composition Info

Formula

CaMn8(OF)8

1.00 · 4.0%

8.00 · 32.0%

Energy & Stability

Energy above hull

0.3171

eV/atom

Formation energy

-2.2854

eV/atom

Corrected total energy

-183.5241

Raw total energy

-164.4590

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.1527

DOS at Fermi level

2.9170

Total magnetisation

27.9942

μB

Additional Information

Prototype ID

AB8C8D8_3_spg1

Decomposition

Mn2O3 MnO2 CaF2 MnF2

Computed at

2023-05-10 16:08:16.662359

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: agm005262386).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005262386
data_agm005262386
_cell_length_a     4.77050
_cell_length_b     4.81513
_cell_length_c     12.95823
_cell_angle_alpha  88.81162
_cell_angle_beta   89.89286
_cell_angle_gamma  89.04069
_cell_volume       297.55213
_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 0.54698 0.92675 0.49682 1.00000
  Mn1 Mn 0.98922 0.02443 0.00123 1.00000
  Mn2 Mn 0.04094 0.96865 0.76519 1.00000
  Mn3 Mn 0.03550 0.31993 0.50683 1.00000
  Mn4 Mn 0.05584 0.97155 0.23786 1.00000
  Mn5 Mn 0.48239 0.45681 0.34770 1.00000
  Mn6 Mn 0.54939 0.52514 0.88834 1.00000
  Mn7 Mn 0.47331 0.47150 0.65645 1.00000
  Mn8 Mn 0.48191 0.45860 0.11525 1.00000
  O1 O 0.21976 0.17223 0.64237 1.00000
  O2 O 0.22207 0.16695 0.37669 1.00000
  O3 O 0.20500 0.17040 0.11023 1.00000
  O4 O 0.31384 0.66136 0.77129 1.00000
  O5 O 0.29929 0.62994 0.23330 1.00000
  O6 O 0.70726 0.31612 0.00130 1.00000
  O7 O 0.61482 0.39486 0.50633 1.00000
  O8 O 0.82963 0.82718 0.88511 1.00000
  F1 F 0.23873 0.20140 0.88854 1.00000
  F2 F 0.28666 0.69628 0.00492 1.00000
  F3 F 0.14676 0.72302 0.51656 1.00000
  F4 F 0.75289 0.28527 0.76237 1.00000
  F5 F 0.71412 0.26126 0.23199 1.00000
  F6 F 0.73939 0.78827 0.64928 1.00000
  F7 F 0.75858 0.76995 0.35232 1.00000
  F8 F 0.78183 0.78439 0.11424 1.00000

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