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NaCaMn2F6

Alexandria ALEX

Alex-ID: agm004957321 · Space group: R3 (#146)

Basic Information

Formula
NaCaMn2F6
Alex-ID
agm004957321
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
144.88
ų
Cell a
5.8739
Å
Cell b
5.8750
Å
Cell c
5.9171
Å
α angle
60.23
°
β angle
60.24
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCaMn2F6
Na
1.00 · 10.0%
Ca
1.00 · 10.0%
Mn
2.00 · 20.0%
F
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2384
eV/atom
Formation energy
-2.9763
eV/atom
Corrected total energy
-59.9467
eV
Raw total energy
-56.5850
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0654
eV
DOS at Fermi level
1.4074
Total magnetisation
9.9461
μB

Additional Information

Prototype ID

ABC2D6_596_spg1

Decomposition

NaMnF3 CaF2 Mn MnF2

Computed at

2022-07-23 04:57:00.971098

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: agm004957321).

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 agm004957321
data_agm004957321
_cell_length_a     5.87393
_cell_length_b     5.87498
_cell_length_c     5.91711
_cell_angle_alpha  60.23156
_cell_angle_beta   60.23987
_cell_angle_gamma  59.98592
_cell_volume       144.88420
_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
  Na1 Na 0.80398 0.80407 0.58788 1.00000
  Ca1 Ca 0.29485 0.29483 0.11545 1.00000
  Mn1 Mn 0.51965 0.51958 0.44113 1.00000
  Mn2 Mn 0.03520 0.03517 0.89455 1.00000
  F1 F 0.64688 0.24058 0.22915 1.00000
  F2 F 0.24054 0.88348 0.22907 1.00000
  F3 F 0.88342 0.64683 0.22930 1.00000
  F4 F 0.40077 0.69551 0.76289 1.00000
  F5 F 0.69558 0.14067 0.76292 1.00000
  F6 F 0.14072 0.40087 0.76286 1.00000
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