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CsCuF3

Alexandria ALEX

Alex-ID: agm077921709 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
CsCuF3
Alex-ID
agm077921709
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
479.25
ų
Cell a
6.6758
Å
Cell b
8.3933
Å
Cell c
9.2080
Å
α angle
90.00
°
β angle
111.74
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsCuF3
Cs
4.00 · 20.0%
Cu
4.00 · 20.0%
F
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0335
eV/atom
Formation energy
-2.2968
eV/atom
Corrected total energy
-83.0485
eV
Raw total energy
-83.0485
eV

Electronic Structure

Indirect band gap
0.8850
eV
Direct band gap
0.8916
eV
DOS at Fermi level
-0.2764
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC3_1638_spg15

Decomposition

CsCuF3

Computed at

2025-01-09 08:34:25

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: agm077921709).

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 agm077921709
data_agm077921709
_cell_length_a     6.67577
_cell_length_b     8.39332
_cell_length_c     9.20798
_cell_angle_alpha  90.00000
_cell_angle_beta   111.73868
_cell_angle_gamma  90.00000
_cell_volume       479.24785
_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 0.93881 0.83998 0.67384 1.00000
  Cs2 Cs 0.06119 0.16002 0.32616 1.00000
  Cs3 Cs 0.06119 0.33998 0.82616 1.00000
  Cs4 Cs 0.93881 0.66002 0.17384 1.00000
  Cu1 Cu 0.49478 0.44671 0.34338 1.00000
  Cu2 Cu 0.50522 0.55329 0.65662 1.00000
  Cu3 Cu 0.50522 0.94671 0.15662 1.00000
  Cu4 Cu 0.49478 0.05329 0.84338 1.00000
  F1 F 0.29645 0.60183 0.73757 1.00000
  F2 F 0.70355 0.39817 0.26243 1.00000
  F3 F 0.70355 0.10183 0.76243 1.00000
  F4 F 0.29645 0.89817 0.23757 1.00000
  F5 F 0.25712 0.10298 0.66314 1.00000
  F6 F 0.74288 0.89702 0.33686 1.00000
  F7 F 0.74288 0.60298 0.83686 1.00000
  F8 F 0.25712 0.39702 0.16314 1.00000
  F9 F 0.70296 0.50818 0.54757 1.00000
  F10 F 0.29704 0.49182 0.45243 1.00000
  F11 F 0.29704 0.00818 0.95243 1.00000
  F12 F 0.70296 0.99182 0.04757 1.00000
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