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HEAS Data Platform · Materials Science Database

Ac3Cr5S12

Alexandria ALEX

Alex-ID: agm001256005 · Space group: Ia-3d (#230)

Alexandria Database API

Basic Information

Formula
Ac3Cr5S12
Alex-ID
agm001256005
Elements
3
Sites
80
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
1,820.32
ų
Cell a
13.3226
Å
Cell b
13.3226
Å
Cell c
13.3226
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Cr5S12
Ac
12.00 · 15.0%
Cr
20.00 · 25.0%
S
48.00 · 60.0%

Energy & Stability

Energy above hull
0.1108
eV/atom
Formation energy
-1.5382
eV/atom
Corrected total energy
-562.9424
eV
Raw total energy
-531.0963
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
43.0890
Total magnetisation
60.0013
μB

Additional Information

Prototype ID

A3B5C12_37_spg230

Decomposition

Ac3CrS6 Cr2S3

Computed at

2021-07-07 14:34:51.778838

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: agm001256005).

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 agm001256005
data_agm001256005
_cell_length_a     13.32263
_cell_length_b     13.32263
_cell_length_c     13.32263
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       1820.32308
_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
  Ac1 Ac 0.75000 0.37500 0.12500 1.00000
  Ac2 Ac 0.87500 0.75000 0.12500 1.00000
  Ac3 Ac 0.37500 0.75000 0.62500 1.00000
  Ac4 Ac 0.25000 0.12500 0.37500 1.00000
  Ac5 Ac 0.87500 0.12500 0.25000 1.00000
  Ac6 Ac 0.37500 0.62500 0.25000 1.00000
  Ac7 Ac 0.62500 0.37500 0.75000 1.00000
  Ac8 Ac 0.12500 0.87500 0.75000 1.00000
  Ac9 Ac 0.75000 0.87500 0.62500 1.00000
  Ac10 Ac 0.62500 0.25000 0.37500 1.00000
  Ac11 Ac 0.12500 0.25000 0.87500 1.00000
  Ac12 Ac 0.25000 0.62500 0.87500 1.00000
  Cr1 Cr 0.12500 0.37500 0.25000 1.00000
  Cr2 Cr 0.00000 0.50000 0.00000 1.00000
  Cr3 Cr 0.00000 0.00000 0.00000 1.00000
  Cr4 Cr 0.37500 0.25000 0.12500 1.00000
  Cr5 Cr 0.50000 0.00000 0.50000 1.00000
  Cr6 Cr 0.50000 0.50000 0.00000 1.00000
  Cr7 Cr 0.12500 0.75000 0.37500 1.00000
  Cr8 Cr 0.75000 0.12500 0.87500 1.00000
  Cr9 Cr 0.75000 0.62500 0.37500 1.00000
  Cr10 Cr 0.37500 0.12500 0.75000 1.00000
  Cr11 Cr 0.62500 0.87500 0.25000 1.00000
  Cr12 Cr 0.50000 0.50000 0.50000 1.00000
  Cr13 Cr 0.50000 0.00000 0.00000 1.00000
  Cr14 Cr 0.00000 0.00000 0.50000 1.00000
  Cr15 Cr 0.25000 0.37500 0.62500 1.00000
  Cr16 Cr 0.25000 0.87500 0.12500 1.00000
  Cr17 Cr 0.00000 0.50000 0.50000 1.00000
  Cr18 Cr 0.87500 0.25000 0.62500 1.00000
  Cr19 Cr 0.62500 0.75000 0.87500 1.00000
  Cr20 Cr 0.87500 0.62500 0.75000 1.00000
  S1 S 0.69899 0.11247 0.01803 1.00000
  S2 S 0.31904 0.51803 0.40557 1.00000
  S3 S 0.98197 0.38753 0.30101 1.00000
  S4 S 0.51803 0.19899 0.11247 1.00000
  S5 S 0.58652 0.69899 0.68096 1.00000
  S6 S 0.98197 0.59443 0.18096 1.00000
  S7 S 0.31904 0.80101 0.41348 1.00000
  S8 S 0.09443 0.91348 0.11247 1.00000
  S9 S 0.59443 0.98197 0.68096 1.00000
  S10 S 0.69899 0.58652 0.18096 1.00000
  S11 S 0.80101 0.48197 0.38753 1.00000
  S12 S 0.81904 0.90557 0.01803 1.00000
  S13 S 0.11247 0.69899 0.51803 1.00000
  S14 S 0.38753 0.40557 0.08652 1.00000
  S15 S 0.08652 0.90557 0.38753 1.00000
  S16 S 0.41348 0.11247 0.59443 1.00000
  S17 S 0.08652 0.18096 0.19899 1.00000
  S18 S 0.48197 0.68096 0.09443 1.00000
  S19 S 0.81904 0.91348 0.30101 1.00000
  S20 S 0.11247 0.41348 0.09443 1.00000
  S21 S 0.38753 0.98197 0.80101 1.00000
  S22 S 0.59443 0.61247 0.41348 1.00000
  S23 S 0.90557 0.81904 0.51803 1.00000
  S24 S 0.80101 0.31904 0.91348 1.00000
  S25 S 0.40557 0.38753 0.58652 1.00000
  S26 S 0.09443 0.18096 0.48197 1.00000
  S27 S 0.19899 0.68096 0.08652 1.00000
  S28 S 0.18096 0.08652 0.69899 1.00000
  S29 S 0.61247 0.01803 0.19899 1.00000
  S30 S 0.88753 0.58652 0.90557 1.00000
  S31 S 0.51803 0.31904 0.90557 1.00000
  S32 S 0.58652 0.88753 0.40557 1.00000
  S33 S 0.91348 0.81904 0.80101 1.00000
  S34 S 0.91348 0.09443 0.61247 1.00000
  S35 S 0.88753 0.30101 0.48197 1.00000
  S36 S 0.18096 0.09443 0.98197 1.00000
  S37 S 0.61247 0.59443 0.91348 1.00000
  S38 S 0.40557 0.01803 0.31904 1.00000
  S39 S 0.30101 0.41348 0.81904 1.00000
  S40 S 0.19899 0.51803 0.61247 1.00000
  S41 S 0.90557 0.08652 0.88753 1.00000
  S42 S 0.68096 0.19899 0.58652 1.00000
  S43 S 0.48197 0.80101 0.88753 1.00000
  S44 S 0.01803 0.40557 0.81904 1.00000
  S45 S 0.41348 0.30101 0.31904 1.00000
  S46 S 0.01803 0.61247 0.69899 1.00000
  S47 S 0.68096 0.48197 0.59443 1.00000
  S48 S 0.30101 0.88753 0.98197 1.00000
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