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Ac3CrS6

Alexandria ALEX

Alex-ID: agm003580141 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Ac3CrS6
Alex-ID
agm003580141
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
519.16
ų
Cell a
6.9204
Å
Cell b
7.4303
Å
Cell c
10.1057
Å
α angle
90.00
°
β angle
92.46
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3CrS6
Ac
6.00 · 30.0%
Cr
2.00 · 10.0%
S
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0852
eV/atom
Formation energy
-2.1246
eV/atom
Corrected total energy
-135.9184
eV
Raw total energy
-127.9569
eV

Electronic Structure

Indirect band gap
1.1482
eV
Direct band gap
1.1870
eV
DOS at Fermi level
-0.0105
Total magnetisation
5.9993
μB

Additional Information

Prototype ID

AB3C6_308_spg14

Decomposition

Ac3CrS6

Computed at

2022-04-02 04:27:23.060410

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: agm003580141).

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 agm003580141
data_agm003580141
_cell_length_a     6.92042
_cell_length_b     7.43025
_cell_length_c     10.10567
_cell_angle_alpha  90.00000
_cell_angle_beta   92.45659
_cell_angle_gamma  90.00000
_cell_volume       519.16116
_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 0.53318 0.91492 0.74534 1.00000
  Ac2 Ac 0.50000 0.50000 0.00000 1.00000
  Ac3 Ac 0.46682 0.08508 0.25466 1.00000
  Ac4 Ac 0.03318 0.58508 0.24534 1.00000
  Ac5 Ac 0.00000 0.00000 0.50000 1.00000
  Ac6 Ac 0.96682 0.41492 0.75466 1.00000
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  Cr2 Cr 0.00000 0.00000 0.00000 1.00000
  S1 S 0.71342 0.17427 0.94045 1.00000
  S2 S 0.66324 0.21367 0.56300 1.00000
  S3 S 0.62119 0.46298 0.27709 1.00000
  S4 S 0.37881 0.53702 0.72291 1.00000
  S5 S 0.33676 0.78633 0.43700 1.00000
  S6 S 0.28658 0.82573 0.05955 1.00000
  S7 S 0.21342 0.32573 0.44045 1.00000
  S8 S 0.16324 0.28633 0.06300 1.00000
  S9 S 0.12119 0.03702 0.77709 1.00000
  S10 S 0.87881 0.96298 0.22291 1.00000
  S11 S 0.83676 0.71367 0.93700 1.00000
  S12 S 0.78658 0.67427 0.55955 1.00000
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