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Ca3Ac5S

Alexandria ALEX

Alex-ID: agm072264013 · Space group: P1 (#1)

Basic Information

Formula
Ca3Ac5S
Alex-ID
agm072264013
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
380.38
ų
Cell a
6.9954
Å
Cell b
7.1562
Å
Cell c
8.1251
Å
α angle
107.57
°
β angle
89.25
°
γ angle
100.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Ac5S
Ca
3.00 · 33.3%
Ac
5.00 · 55.6%
S
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1467
eV/atom
Formation energy
-0.4058
eV/atom
Corrected total energy
-34.3277
eV
Raw total energy
-33.6643
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.8163
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1363_spg8

Decomposition

Ca Ac CaS

Computed at

2024-09-24 21:46:55.484510

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: agm072264013).

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 agm072264013
data_agm072264013
_cell_length_a     6.99544
_cell_length_b     7.15619
_cell_length_c     8.12506
_cell_angle_alpha  107.56927
_cell_angle_beta   89.24946
_cell_angle_gamma  100.87923
_cell_volume       380.38494
_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 0.54185 0.59246 0.57842 1.00000
  Ca2 Ca 0.27009 0.07990 0.70419 1.00000
  Ca3 Ca 0.52408 0.57724 0.07384 1.00000
  Ac1 Ac 0.27525 0.09187 0.20925 1.00000
  Ac2 Ac 0.04600 0.58299 0.82604 1.00000
  Ac3 Ac 0.77450 0.09670 0.45753 1.00000
  Ac4 Ac 0.03214 0.57800 0.32576 1.00000
  Ac5 Ac 0.78215 0.08882 0.95586 1.00000
  S1 S 0.88503 0.81975 0.13748 1.00000
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