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La3Sm3Ge4

Alexandria ALEX

Alex-ID: agm005683796 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
La3Sm3Ge4
Alex-ID
agm005683796
Elements
3
Sites
10
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
276.76
ų
Cell a
4.4643
Å
Cell b
7.8736
Å
Cell c
7.8736
Å
α angle
89.75
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Sm3Ge4
La
3.00 · 30.0%
Sm
3.00 · 30.0%
Ge
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0250
eV/atom
Formation energy
-0.7588
eV/atom
Corrected total energy
-55.0102
eV
Raw total energy
-55.0102
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
11.2237
Total magnetisation
0.0034
μB

Additional Information

Prototype ID

A3B3C4_6_spg38

Decomposition

Sm5Ge3 La5Sm La4Ge3

Computed at

2023-06-29 09:00:19.339576

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: agm005683796).

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 agm005683796
data_agm005683796
_cell_length_a     4.46433
_cell_length_b     7.87363
_cell_length_c     7.87363
_cell_angle_alpha  89.75333
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       276.75957
_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
  La1 La 0.50000 0.82677 0.17323 1.00000
  La2 La 0.50000 0.32342 0.32610 1.00000
  La3 La 0.50000 0.67390 0.67658 1.00000
  Sm1 Sm 0.00000 0.50022 0.00005 1.00000
  Sm2 Sm 0.00000 0.99995 0.49978 1.00000
  Sm3 Sm 0.50000 0.17434 0.82566 1.00000
  Ge1 Ge 0.00000 0.61837 0.38163 1.00000
  Ge2 Ge 0.00000 0.37495 0.62505 1.00000
  Ge3 Ge 0.00000 0.88549 0.87742 1.00000
  Ge4 Ge 0.00000 0.12258 0.11451 1.00000
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