Navigation

HEAS Data Platform · Materials Science Database

CsMgF3

Alexandria ALEX

Alex-ID: agm005756586 · Space group: R-3m (#166)

Basic Information

Formula
CsMgF3
Alex-ID
agm005756586
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
253.39
ų
Cell a
6.2451
Å
Cell b
6.2451
Å
Cell c
8.3235
Å
α angle
67.97
°
β angle
67.97
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsMgF3
Cs
3.00 · 20.0%
Mg
3.00 · 20.0%
F
9.00 · 60.0%

Energy & Stability

Energy above hull
0.0064
eV/atom
Formation energy
-3.5028
eV/atom
Corrected total energy
-72.6807
eV
Raw total energy
-72.6807
eV

Electronic Structure

Indirect band gap
6.6604
eV
Direct band gap
6.7041
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1371
μB

Additional Information

Prototype ID

ABC3_41_spg166

Decomposition

Cs4Mg3F10 MgF2

Computed at

2023-07-03 20:32:27.134932

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: agm005756586).

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 agm005756586
data_agm005756586
_cell_length_a     6.24507
_cell_length_b     6.24508
_cell_length_c     8.32354
_cell_angle_alpha  67.96670
_cell_angle_beta   67.96670
_cell_angle_gamma  60.00000
_cell_volume       253.38844
_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
  Cs1 Cs 0.78832 0.78832 0.63505 1.00000
  Cs2 Cs 0.21168 0.21168 0.36495 1.00000
  Cs3 Cs 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.62235 0.62235 0.13293 1.00000
  Mg2 Mg 0.37765 0.37765 0.86707 1.00000
  Mg3 Mg 0.50000 0.50000 0.50000 1.00000
  F1 F 0.69858 0.28042 0.32242 1.00000
  F2 F 0.69858 0.69858 0.32242 1.00000
  F3 F 0.28042 0.69858 0.32242 1.00000
  F4 F 0.30142 0.71958 0.67758 1.00000
  F5 F 0.30142 0.30142 0.67758 1.00000
  F6 F 0.71958 0.30142 0.67758 1.00000
  F7 F 0.00000 0.50000 0.00000 1.00000
  F8 F 0.50000 0.50000 0.00000 1.00000
  F9 F 0.50000 0.00000 0.00000 1.00000
Get direct link