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LaSm4(GeRh)10

Alexandria ALEX

Alex-ID: agm021028895 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
LaSm4(GeRh)10
Alex-ID
agm021028895
Elements
4
Sites
25
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
457.28
ų
Cell a
26.4752
Å
Cell b
26.4752
Å
Cell c
26.4752
Å
α angle
170.97
°
β angle
170.97
°
γ angle
12.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaSm4(GeRh)10
La
1.00 · 4.0%
Sm
4.00 · 16.0%
Ge
10.00 · 40.0%
Rh
10.00 · 40.0%

Energy & Stability

Energy above hull
0.0048
eV/atom
Formation energy
-0.8987
eV/atom
Corrected total energy
-165.9763
eV
Raw total energy
-165.9763
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.2450
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C10D10_0_spg139

Decomposition

La(GeRh)2 Sm(GeRh)2

Computed at

2025-01-31 03:20:52

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: agm021028895).

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 agm021028895
data_agm021028895
_cell_length_a     26.47522
_cell_length_b     26.47522
_cell_length_c     26.47522
_cell_angle_alpha  170.96849
_cell_angle_beta   170.96849
_cell_angle_gamma  12.78578
_cell_volume       457.28400
_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 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.60104 0.60104 0.00000 1.00000
  Sm2 Sm 0.20027 0.20027 0.00000 1.00000
  Sm3 Sm 0.79973 0.79973 0.00000 1.00000
  Sm4 Sm 0.39896 0.39896 0.00000 1.00000
  Ge1 Ge 0.52587 0.52587 0.00000 1.00000
  Ge2 Ge 0.12530 0.12530 0.00000 1.00000
  Ge3 Ge 0.72469 0.72469 0.00000 1.00000
  Ge4 Ge 0.32408 0.32408 0.00000 1.00000
  Ge5 Ge 0.92347 0.92347 0.00000 1.00000
  Ge6 Ge 0.07653 0.07653 0.00000 1.00000
  Ge7 Ge 0.67592 0.67592 0.00000 1.00000
  Ge8 Ge 0.27531 0.27531 0.00000 1.00000
  Ge9 Ge 0.87470 0.87470 0.00000 1.00000
  Ge10 Ge 0.47413 0.47413 0.00000 1.00000
  Rh1 Rh 0.55113 0.05113 0.50000 1.00000
  Rh2 Rh 0.15063 0.65063 0.50000 1.00000
  Rh3 Rh 0.75000 0.25000 0.50000 1.00000
  Rh4 Rh 0.34937 0.84937 0.50000 1.00000
  Rh5 Rh 0.94887 0.44887 0.50000 1.00000
  Rh6 Rh 0.05113 0.55113 0.50000 1.00000
  Rh7 Rh 0.65063 0.15063 0.50000 1.00000
  Rh8 Rh 0.25000 0.75000 0.50000 1.00000
  Rh9 Rh 0.84937 0.34937 0.50000 1.00000
  Rh10 Rh 0.44887 0.94887 0.50000 1.00000
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