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Ba12Cd3F5

Alexandria ALEX

Alex-ID: agm001252425 · Space group: Ia-3d (#230)

Alexandria Database API

Basic Information

Formula
Ba12Cd3F5
Alex-ID
agm001252425
Elements
3
Sites
80
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
3,160.45
ų
Cell a
16.0124
Å
Cell b
16.0124
Å
Cell c
16.0124
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba12Cd3F5
Cd
12.00 · 15.0%
F
20.00 · 25.0%
Ba
48.00 · 60.0%

Energy & Stability

Energy above hull
0.1287
eV/atom
Formation energy
-1.5431
eV/atom
Corrected total energy
-255.2326
eV
Raw total energy
-255.2326
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0219
eV
DOS at Fermi level
71.2600
Total magnetisation
10.2541
μB

Additional Information

Prototype ID

A3B5C12_37_spg230

Decomposition

Ba2Cd Ba BaF2

Computed at

2021-07-03 18:23:33.236603

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: agm001252425).

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 agm001252425
data_agm001252425
_cell_length_a     16.01242
_cell_length_b     16.01242
_cell_length_c     16.01242
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       3160.45023
_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
  Cd1 Cd 0.75000 0.37500 0.12500 1.00000
  Cd2 Cd 0.87500 0.75000 0.12500 1.00000
  Cd3 Cd 0.37500 0.75000 0.62500 1.00000
  Cd4 Cd 0.25000 0.12500 0.37500 1.00000
  Cd5 Cd 0.87500 0.12500 0.25000 1.00000
  Cd6 Cd 0.37500 0.62500 0.25000 1.00000
  Cd7 Cd 0.62500 0.37500 0.75000 1.00000
  Cd8 Cd 0.12500 0.87500 0.75000 1.00000
  Cd9 Cd 0.75000 0.87500 0.62500 1.00000
  Cd10 Cd 0.62500 0.25000 0.37500 1.00000
  Cd11 Cd 0.12500 0.25000 0.87500 1.00000
  Cd12 Cd 0.25000 0.62500 0.87500 1.00000
  F1 F 0.12500 0.37500 0.25000 1.00000
  F2 F 0.00000 0.50000 0.00000 1.00000
  F3 F 0.00000 0.00000 0.00000 1.00000
  F4 F 0.37500 0.25000 0.12500 1.00000
  F5 F 0.50000 0.00000 0.50000 1.00000
  F6 F 0.50000 0.50000 0.00000 1.00000
  F7 F 0.12500 0.75000 0.37500 1.00000
  F8 F 0.75000 0.12500 0.87500 1.00000
  F9 F 0.75000 0.62500 0.37500 1.00000
  F10 F 0.37500 0.12500 0.75000 1.00000
  F11 F 0.62500 0.87500 0.25000 1.00000
  F12 F 0.50000 0.50000 0.50000 1.00000
  F13 F 0.50000 0.00000 0.00000 1.00000
  F14 F 0.00000 0.00000 0.50000 1.00000
  F15 F 0.25000 0.37500 0.62500 1.00000
  F16 F 0.25000 0.87500 0.12500 1.00000
  F17 F 0.00000 0.50000 0.50000 1.00000
  F18 F 0.87500 0.25000 0.62500 1.00000
  F19 F 0.62500 0.75000 0.87500 1.00000
  F20 F 0.87500 0.62500 0.75000 1.00000
  Ba1 Ba 0.70766 0.11596 0.01951 1.00000
  Ba2 Ba 0.31185 0.51951 0.40355 1.00000
  Ba3 Ba 0.98049 0.38404 0.29234 1.00000
  Ba4 Ba 0.51951 0.20766 0.11596 1.00000
  Ba5 Ba 0.59170 0.70766 0.68815 1.00000
  Ba6 Ba 0.98049 0.59645 0.18815 1.00000
  Ba7 Ba 0.31185 0.79234 0.40830 1.00000
  Ba8 Ba 0.09645 0.90830 0.11596 1.00000
  Ba9 Ba 0.59645 0.98049 0.68815 1.00000
  Ba10 Ba 0.70766 0.59170 0.18815 1.00000
  Ba11 Ba 0.79234 0.48049 0.38404 1.00000
  Ba12 Ba 0.81185 0.90355 0.01951 1.00000
  Ba13 Ba 0.11596 0.70766 0.51951 1.00000
  Ba14 Ba 0.38404 0.40355 0.09170 1.00000
  Ba15 Ba 0.09170 0.90355 0.38404 1.00000
  Ba16 Ba 0.40830 0.11596 0.59645 1.00000
  Ba17 Ba 0.09170 0.18815 0.20766 1.00000
  Ba18 Ba 0.48049 0.68815 0.09645 1.00000
  Ba19 Ba 0.81185 0.90830 0.29234 1.00000
  Ba20 Ba 0.11596 0.40830 0.09645 1.00000
  Ba21 Ba 0.38404 0.98049 0.79234 1.00000
  Ba22 Ba 0.59645 0.61596 0.40830 1.00000
  Ba23 Ba 0.90355 0.81185 0.51951 1.00000
  Ba24 Ba 0.79234 0.31185 0.90830 1.00000
  Ba25 Ba 0.40355 0.38404 0.59170 1.00000
  Ba26 Ba 0.09645 0.18815 0.48049 1.00000
  Ba27 Ba 0.20766 0.68815 0.09170 1.00000
  Ba28 Ba 0.18815 0.09170 0.70766 1.00000
  Ba29 Ba 0.61596 0.01951 0.20766 1.00000
  Ba30 Ba 0.88404 0.59170 0.90355 1.00000
  Ba31 Ba 0.51951 0.31185 0.90355 1.00000
  Ba32 Ba 0.59170 0.88404 0.40355 1.00000
  Ba33 Ba 0.90830 0.81185 0.79234 1.00000
  Ba34 Ba 0.90830 0.09645 0.61596 1.00000
  Ba35 Ba 0.88404 0.29234 0.48049 1.00000
  Ba36 Ba 0.18815 0.09645 0.98049 1.00000
  Ba37 Ba 0.61596 0.59645 0.90830 1.00000
  Ba38 Ba 0.40355 0.01951 0.31185 1.00000
  Ba39 Ba 0.29234 0.40830 0.81185 1.00000
  Ba40 Ba 0.20766 0.51951 0.61596 1.00000
  Ba41 Ba 0.90355 0.09170 0.88404 1.00000
  Ba42 Ba 0.68815 0.20766 0.59170 1.00000
  Ba43 Ba 0.48049 0.79234 0.88404 1.00000
  Ba44 Ba 0.01951 0.40355 0.81185 1.00000
  Ba45 Ba 0.40830 0.29234 0.31185 1.00000
  Ba46 Ba 0.01951 0.61596 0.70766 1.00000
  Ba47 Ba 0.68815 0.48049 0.59645 1.00000
  Ba48 Ba 0.29234 0.88404 0.98049 1.00000
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