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Sr2Ca4As

Alexandria ALEX

Alex-ID: agm096236823 · Space group: Pm (#6)

Basic Information

Formula
Sr2Ca4As
Alex-ID
agm096236823
Elements
3
Sites
7
Space group
Pm (#6)
Crystal system
monoclinic
Volume
289.37
ų
Cell a
4.3420
Å
Cell b
6.3981
Å
Cell c
10.5015
Å
α angle
82.70
°
β angle
90.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Ca4As
Sr
2.00 · 28.6%
Ca
4.00 · 57.1%
As
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0884
eV/atom
Formation energy
-0.3360
eV/atom
Corrected total energy
-18.3890
eV
Raw total energy
-18.3890
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3774
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C4_424_spg2

Decomposition

Ca5As3 Sr Ca

Computed at

2025-04-10 15:02:04

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: agm096236823).

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 agm096236823
data_agm096236823
_cell_length_a     4.34198
_cell_length_b     6.39812
_cell_length_c     10.50150
_cell_angle_alpha  82.70182
_cell_angle_beta   90.00900
_cell_angle_gamma  89.99835
_cell_volume       289.37319
_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 0.00010 0.99449 0.05277 1.00000
  Sr2 Sr 0.49986 0.92047 0.40111 1.00000
  Ca1 Ca 0.50013 0.48095 0.13396 1.00000
  Ca2 Ca 0.99991 0.83703 0.71836 1.00000
  Ca3 Ca 0.99989 0.40993 0.46605 1.00000
  Ca4 Ca 0.50002 0.35390 0.78396 1.00000
  As1 As 0.00009 0.50324 0.94379 1.00000
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