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HEAS Data Platform · Materials Science Database

Li6Ca12Re4N16O3

Alexandria ALEX

Alex-ID: agm005273615 · Space group: I-43d (#220)

Alexandria Database API

Basic Information

Formula
Li6Ca12Re4N16O3
Alex-ID
agm005273615
Elements
5
Sites
82
Space group
I-43d (#220)
Crystal system
cubic
Volume
1,126.27
ų
Cell a
11.3524
Å
Cell b
11.3524
Å
Cell c
11.3524
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li6Ca12Re4N16O3
Li
12.00 · 14.6%
Ca
24.00 · 29.3%
Re
8.00 · 9.8%
N
32.00 · 39.0%
O
6.00 · 7.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.3180
eV/atom
Corrected total energy
-562.9061
eV
Raw total energy
-558.6923
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.9021
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C6D12E16_0_spg220

Decomposition

Li6Ca12Re4N16O3

Computed at

2023-02-24 11:07:48.326277

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: agm005273615).

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 agm005273615
data_agm005273615
_cell_length_a     11.35241
_cell_length_b     11.35241
_cell_length_c     11.35241
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       1126.27000
_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
  Li1 Li 0.27623 0.02623 0.25000 1.00000
  Li2 Li 0.97377 0.72377 0.25000 1.00000
  Li3 Li 0.75000 0.52623 0.77623 1.00000
  Li4 Li 0.77623 0.75000 0.52623 1.00000
  Li5 Li 0.25000 0.97377 0.72377 1.00000
  Li6 Li 0.72377 0.25000 0.97377 1.00000
  Li7 Li 0.22377 0.47377 0.75000 1.00000
  Li8 Li 0.47377 0.75000 0.22377 1.00000
  Li9 Li 0.02623 0.25000 0.27623 1.00000
  Li10 Li 0.25000 0.27623 0.02623 1.00000
  Li11 Li 0.75000 0.22377 0.47377 1.00000
  Li12 Li 0.52623 0.77623 0.75000 1.00000
  Ca1 Ca 0.03800 0.09519 0.70820 1.00000
  Ca2 Ca 0.05718 0.46200 0.17019 1.00000
  Ca3 Ca 0.79180 0.88699 0.32981 1.00000
  Ca4 Ca 0.61301 0.40481 0.44282 1.00000
  Ca5 Ca 0.40481 0.44282 0.61301 1.00000
  Ca6 Ca 0.09519 0.70820 0.03800 1.00000
  Ca7 Ca 0.46200 0.17019 0.05718 1.00000
  Ca8 Ca 0.32981 0.79180 0.88699 1.00000
  Ca9 Ca 0.70820 0.03800 0.09519 1.00000
  Ca10 Ca 0.17019 0.05718 0.46200 1.00000
  Ca11 Ca 0.88699 0.32981 0.79180 1.00000
  Ca12 Ca 0.96200 0.55718 0.67019 1.00000
  Ca13 Ca 0.38699 0.29180 0.82981 1.00000
  Ca14 Ca 0.44282 0.61301 0.40481 1.00000
  Ca15 Ca 0.53800 0.20820 0.59519 1.00000
  Ca16 Ca 0.90481 0.11301 0.94282 1.00000
  Ca17 Ca 0.94282 0.90481 0.11301 1.00000
  Ca18 Ca 0.11301 0.94282 0.90481 1.00000
  Ca19 Ca 0.82981 0.38699 0.29180 1.00000
  Ca20 Ca 0.55718 0.67019 0.96200 1.00000
  Ca21 Ca 0.20820 0.59519 0.53800 1.00000
  Ca22 Ca 0.59519 0.53800 0.20820 1.00000
  Ca23 Ca 0.67019 0.96200 0.55718 1.00000
  Ca24 Ca 0.29180 0.82981 0.38699 1.00000
  Re1 Re 0.27887 0.27887 0.27887 1.00000
  Re2 Re 0.50000 0.00000 0.72113 1.00000
  Re3 Re 0.00000 0.72113 0.50000 1.00000
  Re4 Re 0.72113 0.50000 0.00000 1.00000
  Re5 Re 0.00000 0.22113 0.50000 1.00000
  Re6 Re 0.22113 0.50000 0.00000 1.00000
  Re7 Re 0.50000 0.00000 0.22113 1.00000
  Re8 Re 0.77887 0.77887 0.77887 1.00000
  N1 N 0.82053 0.58258 0.45653 1.00000
  N2 N 0.54347 0.86400 0.12606 1.00000
  N3 N 0.23795 0.41742 0.37394 1.00000
  N4 N 0.32053 0.95653 0.08258 1.00000
  N5 N 0.95653 0.08258 0.32053 1.00000
  N6 N 0.08258 0.32053 0.95653 1.00000
  N7 N 0.73795 0.87394 0.91742 1.00000
  N8 N 0.04347 0.62606 0.36400 1.00000
  N9 N 0.76205 0.67947 0.13600 1.00000
  N10 N 0.37394 0.23795 0.41742 1.00000
  N11 N 0.58258 0.45653 0.82053 1.00000
  N12 N 0.91742 0.73795 0.87394 1.00000
  N13 N 0.62606 0.36400 0.04347 1.00000
  N14 N 0.13600 0.76205 0.67947 1.00000
  N15 N 0.87394 0.91742 0.73795 1.00000
  N16 N 0.36400 0.04347 0.62606 1.00000
  N17 N 0.67947 0.13600 0.76205 1.00000
  N18 N 0.12606 0.54347 0.86400 1.00000
  N19 N 0.17947 0.26205 0.63600 1.00000
  N20 N 0.26205 0.63600 0.17947 1.00000
  N21 N 0.61538 0.61538 0.61538 1.00000
  N22 N 0.50000 0.00000 0.38462 1.00000
  N23 N 0.38462 0.50000 0.00000 1.00000
  N24 N 0.00000 0.38462 0.50000 1.00000
  N25 N 0.88462 0.50000 0.00000 1.00000
  N26 N 0.00000 0.88462 0.50000 1.00000
  N27 N 0.50000 0.00000 0.88462 1.00000
  N28 N 0.11538 0.11538 0.11538 1.00000
  N29 N 0.45653 0.82053 0.58258 1.00000
  N30 N 0.86400 0.12606 0.54347 1.00000
  N31 N 0.41742 0.37394 0.23795 1.00000
  N32 N 0.63600 0.17947 0.26205 1.00000
  O1 O 0.62500 0.75000 0.37500 1.00000
  O2 O 0.87500 0.25000 0.12500 1.00000
  O3 O 0.75000 0.37500 0.62500 1.00000
  O4 O 0.25000 0.12500 0.87500 1.00000
  O5 O 0.12500 0.87500 0.25000 1.00000
  O6 O 0.37500 0.62500 0.75000 1.00000
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