Navigation

HEAS Data Platform · Materials Science Database

Sr8CaAs4

Alexandria ALEX

Alex-ID: agm097901085 · Space group: Cm (#8)

Basic Information

Formula
Sr8CaAs4
Alex-ID
agm097901085
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
524.75
ų
Cell a
4.3584
Å
Cell b
11.8621
Å
Cell c
11.4457
Å
α angle
65.35
°
β angle
79.13
°
γ angle
79.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr8CaAs4
Sr
8.00 · 61.5%
Ca
1.00 · 7.7%
As
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0914
eV/atom
Formation energy
-0.7885
eV/atom
Corrected total energy
-44.3667
eV
Raw total energy
-44.3667
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0769
eV
DOS at Fermi level
5.6102
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_805_spg1

Decomposition

Sr5As3 Sr(CaAs)2 Sr

Computed at

2025-06-07 06:30:50

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: agm097901085).

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 agm097901085
data_agm097901085
_cell_length_a     4.35839
_cell_length_b     11.86209
_cell_length_c     11.44573
_cell_angle_alpha  65.34504
_cell_angle_beta   79.12564
_cell_angle_gamma  79.65465
_cell_volume       524.75332
_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
  Sr1 Sr 0.95513 0.08800 0.31815 1.00000
  Sr2 Sr 0.31441 0.67578 0.00452 1.00000
  Sr3 Sr 0.53199 0.57718 0.66235 1.00000
  Sr4 Sr 0.19563 0.19955 0.71599 1.00000
  Sr5 Sr 0.10394 0.75405 0.34290 1.00000
  Sr6 Sr 0.75199 0.42819 0.36500 1.00000
  Sr7 Sr 0.47905 0.34612 0.01136 1.00000
  Sr8 Sr 0.88324 0.87050 0.67357 1.00000
  Ca1 Ca 0.65181 0.98286 0.02102 1.00000
  As1 As 0.07153 0.14637 0.02187 1.00000
  As2 As 0.92900 0.57698 0.87262 1.00000
  As3 As 0.14690 0.47723 0.52859 1.00000
  As4 As 0.48539 0.87721 0.46206 1.00000
Get direct link