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CsHfMoO5F

Alexandria ALEX

Alex-ID: agm011188264 · Space group: Ima2 (#46)

Alexandria Database API

Basic Information

Formula
CsHfMoO5F
Alex-ID
agm011188264
Elements
5
Sites
18
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
307.45
ų
Cell a
7.5145
Å
Cell b
7.5145
Å
Cell c
7.5145
Å
α angle
118.34
°
β angle
118.20
°
γ angle
93.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsHfMoO5F
Cs
2.00 · 11.1%
Hf
2.00 · 11.1%
Mo
2.00 · 11.1%
O
10.00 · 55.6%
F
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0611
eV/atom
Formation energy
-2.9108
eV/atom
Corrected total energy
-148.0997
eV
Raw total energy
-134.0148
eV

Electronic Structure

Indirect band gap
2.6865
eV
Direct band gap
2.7729
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE5_3_spg74

Decomposition

Cs2Mo3O10 Cs2HfF6 HfO2

Computed at

2024-07-30 20:04:04.138743

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: agm011188264).

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 agm011188264
data_agm011188264
_cell_length_a     7.51454
_cell_length_b     7.51454
_cell_length_c     7.51454
_cell_angle_alpha  118.33620
_cell_angle_beta   118.19561
_cell_angle_gamma  93.03078
_cell_volume       307.44724
_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 0.36418 0.08298 0.21881 1.00000
  Cs2 Cs 0.63582 0.85463 0.71881 1.00000
  Hf1 Hf 0.50000 0.49884 0.99884 1.00000
  Hf2 Hf 0.00000 0.49884 0.49884 1.00000
  Mo1 Mo 0.00969 0.97696 0.46727 1.00000
  Mo2 Mo 0.99031 0.45757 0.96727 1.00000
  O1 O 0.70378 0.81423 0.26257 1.00000
  O2 O 0.70271 0.44069 0.88731 1.00000
  O3 O 0.06999 0.82046 0.25047 1.00000
  O4 O 0.94834 0.55879 0.76257 1.00000
  O5 O 0.94662 0.18460 0.38731 1.00000
  O6 O 0.05166 0.81423 0.61045 1.00000
  O7 O 0.05338 0.44069 0.23798 1.00000
  O8 O 0.93001 0.18048 0.75047 1.00000
  O9 O 0.29622 0.55879 0.11045 1.00000
  O10 O 0.29729 0.18460 0.73798 1.00000
  F1 F 0.66833 0.42052 0.25218 1.00000
  F2 F 0.33167 0.58385 0.75218 1.00000
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