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SrCaLa2Zn

Alexandria ALEX

Alex-ID: agm002053258 · Space group: Cm (#8)

Basic Information

Formula
SrCaLa2Zn
Alex-ID
agm002053258
Elements
4
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
357.66
ų
Cell a
9.2646
Å
Cell b
3.7706
Å
Cell c
13.4855
Å
α angle
90.00
°
β angle
130.60
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCaLa2Zn
Sr
2.00 · 20.0%
Zn
2.00 · 20.0%
Ca
2.00 · 20.0%
La
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0748
eV/atom
Formation energy
-0.0513
eV/atom
Corrected total energy
-30.1626
eV
Raw total energy
-30.1626
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0279
eV
DOS at Fermi level
11.8463
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_501_spg8

Decomposition

La4Zn3 La4Zn Sr Ca

Computed at

2021-10-20 03:16:43

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: agm002053258).

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 agm002053258
data_agm002053258
_cell_length_a     9.26458
_cell_length_b     3.77057
_cell_length_c     13.48555
_cell_angle_alpha  90.00000
_cell_angle_beta   130.60446
_cell_angle_gamma  90.00000
_cell_volume       357.65890
_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 0.36977 0.00000 0.68276 1.00000
  Sr2 Sr 0.36980 0.50000 0.18282 1.00000
  Zn1 Zn 0.73145 0.00000 0.25617 1.00000
  Zn2 Zn 0.73146 0.50000 0.75614 1.00000
  Ca1 Ca 0.05986 0.00000 0.81960 1.00000
  Ca2 Ca 0.05994 0.50000 0.31964 1.00000
  La1 La 0.55317 0.00000 0.50821 1.00000
  La2 La 0.55307 0.50000 0.00822 1.00000
  La3 La 0.87426 0.00000 0.99993 1.00000
  La4 La 0.87413 0.50000 0.49994 1.00000
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