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Ca2YbF7

Alexandria ALEX

Alex-ID: agm002149093 · Space group: P3m1 (#156)

Basic Information

Formula
Ca2YbF7
Alex-ID
agm002149093
Elements
3
Sites
10
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
126.95
ų
Cell a
3.9830
Å
Cell b
3.9834
Å
Cell c
9.2384
Å
α angle
90.01
°
β angle
90.00
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2YbF7
Ca
2.00 · 20.0%
Yb
1.00 · 10.0%
F
7.00 · 70.0%

Energy & Stability

Energy above hull
0.1795
eV/atom
Formation energy
-3.8790
eV/atom
Corrected total energy
-54.2640
eV
Raw total energy
-54.2640
eV

Electronic Structure

Indirect band gap
0.1303
eV
Direct band gap
0.2088
eV
DOS at Fermi level
0.0679
Total magnetisation
0.9995
μB

Additional Information

Prototype ID

AB2C7_22_spg156

Decomposition

YbF3 CaF2

Computed at

2018-06-05 18:47:59

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: agm002149093).

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 agm002149093
data_agm002149093
_cell_length_a     3.98300
_cell_length_b     3.98337
_cell_length_c     9.23836
_cell_angle_alpha  90.00519
_cell_angle_beta   90.00468
_cell_angle_gamma  60.00868
_cell_volume       126.94756
_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
  Ca1 Ca 0.68031 0.67596 0.69444 1.00000
  Ca2 Ca 0.34711 0.34265 0.35110 1.00000
  Yb1 Yb 0.01381 0.00976 0.00170 1.00000
  F1 F 0.34684 0.34271 0.59930 1.00000
  F2 F 0.34693 0.34301 0.87124 1.00000
  F3 F 0.01355 0.00947 0.75055 1.00000
  F4 F 0.01370 0.00957 0.25768 1.00000
  F5 F 0.68028 0.67614 0.43095 1.00000
  F6 F 0.68040 0.67645 0.96394 1.00000
  F7 F 0.34712 0.34323 0.09562 1.00000
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