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CaMn2F10

Alexandria ALEX

Alex-ID: agm005261407 · Space group: C2 (#5)

Basic Information

Formula
CaMn2F10
Alex-ID
agm005261407
Elements
3
Sites
13
Space group
C2 (#5)
Crystal system
monoclinic
Volume
197.75
ų
Cell a
5.5719
Å
Cell b
5.5719
Å
Cell c
7.3945
Å
α angle
69.79
°
β angle
69.79
°
γ angle
72.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaMn2F10
Ca
1.00 · 7.7%
Mn
2.00 · 15.4%
F
10.00 · 76.9%

Energy & Stability

Energy above hull
0.0329
eV/atom
Formation energy
-2.8646
eV/atom
Corrected total energy
-71.7863
eV
Raw total energy
-68.4246
eV

Electronic Structure

Indirect band gap
1.0147
eV
Direct band gap
1.0327
eV
DOS at Fermi level
-0.0538
Total magnetisation
5.9027
μB

Additional Information

Prototype ID

AB2C10_3_spg5

Decomposition

CaMnF6 MnF4

Computed at

2023-05-06 13:30:18.989342

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: agm005261407).

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 agm005261407
data_agm005261407
_cell_length_a     5.57195
_cell_length_b     5.57195
_cell_length_c     7.39447
_cell_angle_alpha  69.79285
_cell_angle_beta   69.79285
_cell_angle_gamma  72.37399
_cell_volume       197.74547
_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 0.46408 0.53592 0.50000 1.00000
  Mn1 Mn 0.99552 0.99760 0.75419 1.00000
  Mn2 Mn 0.00240 0.00448 0.24581 1.00000
  F1 F 0.92800 0.07200 0.00000 1.00000
  F2 F 0.07354 0.92646 0.50000 1.00000
  F3 F 0.24485 0.19479 0.13049 1.00000
  F4 F 0.80521 0.75515 0.86951 1.00000
  F5 F 0.29285 0.74819 0.77116 1.00000
  F6 F 0.25181 0.70715 0.22884 1.00000
  F7 F 0.70754 0.25087 0.70799 1.00000
  F8 F 0.74913 0.29246 0.29201 1.00000
  F9 F 0.19422 0.25300 0.62852 1.00000
  F10 F 0.74700 0.80578 0.37148 1.00000
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