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Sr8Ca4As

Alexandria ALEX

Alex-ID: agm097871055 · Space group: Amm2 (#38)

Basic Information

Formula
Sr8Ca4As
Alex-ID
agm097871055
Elements
3
Sites
13
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
629.65
ų
Cell a
4.2336
Å
Cell b
11.7157
Å
Cell c
14.5896
Å
α angle
66.33
°
β angle
106.61
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr8Ca4As
Sr
8.00 · 61.5%
Ca
4.00 · 30.8%
As
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0595
eV/atom
Formation energy
-0.1691
eV/atom
Corrected total energy
-28.3718
eV
Raw total energy
-28.3718
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.2341
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB4C8_1642_spg8

Decomposition

Ca5As3 Sr Ca

Computed at

2025-06-02 13:25:22

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: agm097871055).

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 agm097871055
data_agm097871055
_cell_length_a     4.23360
_cell_length_b     11.71574
_cell_length_c     14.58961
_cell_angle_alpha  66.32691
_cell_angle_beta   106.60663
_cell_angle_gamma  89.99965
_cell_volume       629.65139
_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 0.65048 0.18474 0.15226 1.00000
  Sr2 Sr 0.65053 0.66300 0.15226 1.00000
  Sr3 Sr 0.64860 0.67649 0.64704 1.00000
  Sr4 Sr 0.65818 0.17195 0.65620 1.00000
  Sr5 Sr 0.31547 0.84090 0.31828 1.00000
  Sr6 Sr 0.33024 0.33375 0.33252 1.00000
  Sr7 Sr 0.32433 0.34264 0.82230 1.00000
  Sr8 Sr 0.32432 0.83501 0.82230 1.00000
  Ca1 Ca 0.98923 0.00616 0.98757 1.00000
  Ca2 Ca 0.98437 0.50803 0.98392 1.00000
  Ca3 Ca 0.99130 0.50170 0.49155 1.00000
  Ca4 Ca 0.99133 0.00676 0.49159 1.00000
  As1 As 0.64162 0.92888 0.14222 1.00000
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