Navigation

HEAS Data Platform · Materials Science Database

SrCaAgSe3

Alexandria ALEX

Alex-ID: agm002204011 · Space group: Cmcm (#63)

Basic Information

Formula
SrCaAgSe3
Alex-ID
agm002204011
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
320.58
ų
Cell a
4.2426
Å
Cell b
7.2854
Å
Cell c
10.8423
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCaAgSe3
Sr
2.00 · 16.7%
Ca
2.00 · 16.7%
Se
6.00 · 50.0%
Ag
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1167
eV/atom
Formation energy
-1.2668
eV/atom
Corrected total energy
-49.2303
eV
Raw total energy
-49.2303
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0112
eV
DOS at Fermi level
11.7089
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_0_spg63

Decomposition

SrSe Sr(AgSe)2 CaSe AgSe2

Computed at

2018-07-17 04:07:04

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: agm002204011).

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 agm002204011
data_agm002204011
_cell_length_a     4.24260
_cell_length_b     7.28537
_cell_length_c     10.84229
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.94276
_cell_volume       320.57728
_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 0.75639 0.51273 0.25000 1.00000
  Sr2 Sr 0.24361 0.48727 0.75000 1.00000
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Ca2 Ca 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.64523 0.29011 0.56678 1.00000
  Se2 Se 0.35477 0.70989 0.43322 1.00000
  Se3 Se 0.35477 0.70989 0.06678 1.00000
  Se4 Se 0.91021 0.82053 0.75000 1.00000
  Se5 Se 0.08979 0.17947 0.25000 1.00000
  Se6 Se 0.64523 0.29011 0.93322 1.00000
  Ag1 Ag 0.47793 0.95595 0.25000 1.00000
  Ag2 Ag 0.52207 0.04405 0.75000 1.00000
Get direct link