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SrLa(GeRu)4

Alexandria ALEX

Alex-ID: agm022016507 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
SrLa(GeRu)4
Alex-ID
agm022016507
Elements
4
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
194.14
ų
Cell a
4.3430
Å
Cell b
4.3430
Å
Cell c
10.2927
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrLa(GeRu)4
Sr
1.00 · 10.0%
La
1.00 · 10.0%
Ge
4.00 · 40.0%
Ru
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0003
eV/atom
Formation energy
-0.5961
eV/atom
Corrected total energy
-68.1510
eV
Raw total energy
-68.1509
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3280
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D4_3_spg123

Decomposition

Sr4La(GeRu)10 La(GeRu)2

Computed at

2024-12-10 19:52:33

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: agm022016507).

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 agm022016507
data_agm022016507
_cell_length_a     4.34297
_cell_length_b     4.34297
_cell_length_c     10.29273
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       194.13517
_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 0.00000 0.00000 0.00000 1.00000
  La1 La 0.50000 0.50000 0.50000 1.00000
  Ge1 Ge 0.50000 0.50000 0.14415 1.00000
  Ge2 Ge 0.00000 0.00000 0.63304 1.00000
  Ge3 Ge 0.00000 0.00000 0.36696 1.00000
  Ge4 Ge 0.50000 0.50000 0.85585 1.00000
  Ru1 Ru 0.00000 0.50000 0.25595 1.00000
  Ru2 Ru 0.50000 0.00000 0.74405 1.00000
  Ru3 Ru 0.50000 0.00000 0.25595 1.00000
  Ru4 Ru 0.00000 0.50000 0.74405 1.00000
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