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Cs3Mg2H2F5

Alexandria ALEX

Alex-ID: agm078024463 · Space group: I4/mmm (#139)

Basic Information

Formula
Cs3Mg2H2F5
Alex-ID
agm078024463
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
215.55
ų
Cell a
12.1733
Å
Cell b
12.1733
Å
Cell c
12.1733
Å
α angle
159.77
°
β angle
159.77
°
γ angle
28.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Mg2H2F5
Cs
3.00 · 25.0%
Mg
2.00 · 16.7%
H
2.00 · 16.7%
F
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0421
eV/atom
Formation energy
-2.4916
eV/atom
Corrected total energy
-49.2405
eV
Raw total energy
-49.2405
eV

Electronic Structure

Indirect band gap
4.0434
eV
Direct band gap
4.0434
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D5_6_spg12

Decomposition

Cs3MgH5 Cs4Mg3F10 Cs4Mg3H10

Computed at

2025-01-09 14:47:35

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: agm078024463).

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 agm078024463
data_agm078024463
_cell_length_a     12.17328
_cell_length_b     12.17328
_cell_length_c     12.17328
_cell_angle_alpha  159.77171
_cell_angle_beta   159.77171
_cell_angle_gamma  28.75976
_cell_volume       215.55410
_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 0.18304 0.18304 0.00000 1.00000
  Cs2 Cs 0.81696 0.81696 0.00000 1.00000
  Cs3 Cs 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.41061 0.41061 0.00000 1.00000
  Mg2 Mg 0.58939 0.58939 0.00000 1.00000
  H1 H 0.32751 0.32751 0.00000 1.00000
  H2 H 0.67249 0.67249 0.00000 1.00000
  F1 F 0.59052 0.09052 0.50000 1.00000
  F2 F 0.40948 0.90948 0.50000 1.00000
  F3 F 0.09052 0.59052 0.50000 1.00000
  F4 F 0.90948 0.40948 0.50000 1.00000
  F5 F 0.50000 0.50000 0.00000 1.00000
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