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Sm3(Cu2Ge3)2

Alexandria ALEX

Alex-ID: agm011965601 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Sm3(Cu2Ge3)2
Alex-ID
agm011965601
Elements
3
Sites
52
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
970.47
ų
Cell a
4.2579
Å
Cell b
14.7605
Å
Cell c
15.4413
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3(Cu2Ge3)2
Sm
12.00 · 23.1%
Cu
16.00 · 30.8%
Ge
24.00 · 46.2%

Energy & Stability

Energy above hull
0.0621
eV/atom
Formation energy
-0.4811
eV/atom
Corrected total energy
-259.0761
eV
Raw total energy
-259.0761
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.7119
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C6_9_spg62

Decomposition

Sm3Ge5 Sm(CuGe)2 Ge

Computed at

2024-07-02 14:47:43.114215

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: agm011965601).

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 agm011965601
data_agm011965601
_cell_length_a     4.25792
_cell_length_b     14.76048
_cell_length_c     15.44135
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       970.47248
_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
  Sm1 Sm 0.75000 0.24627 0.87891 1.00000
  Sm2 Sm 0.25000 0.75373 0.12109 1.00000
  Sm3 Sm 0.25000 0.74627 0.62109 1.00000
  Sm4 Sm 0.75000 0.25373 0.37891 1.00000
  Sm5 Sm 0.75000 0.11850 0.13899 1.00000
  Sm6 Sm 0.25000 0.88150 0.86101 1.00000
  Sm7 Sm 0.25000 0.61850 0.36101 1.00000
  Sm8 Sm 0.75000 0.38150 0.63899 1.00000
  Sm9 Sm 0.75000 0.51403 0.86016 1.00000
  Sm10 Sm 0.25000 0.48597 0.13984 1.00000
  Sm11 Sm 0.25000 0.01403 0.63984 1.00000
  Sm12 Sm 0.75000 0.98597 0.36016 1.00000
  Cu1 Cu 0.75000 0.88852 0.54901 1.00000
  Cu2 Cu 0.25000 0.11148 0.45099 1.00000
  Cu3 Cu 0.25000 0.38852 0.95099 1.00000
  Cu4 Cu 0.75000 0.61148 0.04901 1.00000
  Cu5 Cu 0.75000 0.73686 0.78851 1.00000
  Cu6 Cu 0.25000 0.26314 0.21149 1.00000
  Cu7 Cu 0.25000 0.23686 0.71149 1.00000
  Cu8 Cu 0.75000 0.76314 0.28851 1.00000
  Cu9 Cu 0.75000 0.61471 0.52168 1.00000
  Cu10 Cu 0.25000 0.38529 0.47832 1.00000
  Cu11 Cu 0.25000 0.11471 0.97832 1.00000
  Cu12 Cu 0.75000 0.88529 0.02168 1.00000
  Cu13 Cu 0.75000 0.02123 0.78584 1.00000
  Cu14 Cu 0.25000 0.97877 0.21416 1.00000
  Cu15 Cu 0.25000 0.52123 0.71416 1.00000
  Cu16 Cu 0.75000 0.47877 0.28584 1.00000
  Ge1 Ge 0.75000 0.03296 0.94425 1.00000
  Ge2 Ge 0.25000 0.96704 0.05575 1.00000
  Ge3 Ge 0.25000 0.53296 0.55575 1.00000
  Ge4 Ge 0.75000 0.46704 0.44425 1.00000
  Ge5 Ge 0.75000 0.60138 0.68112 1.00000
  Ge6 Ge 0.25000 0.39862 0.31888 1.00000
  Ge7 Ge 0.25000 0.10138 0.81888 1.00000
  Ge8 Ge 0.75000 0.89862 0.18112 1.00000
  Ge9 Ge 0.75000 0.87772 0.70660 1.00000
  Ge10 Ge 0.25000 0.12228 0.29340 1.00000
  Ge11 Ge 0.25000 0.37772 0.79340 1.00000
  Ge12 Ge 0.75000 0.62228 0.20660 1.00000
  Ge13 Ge 0.75000 0.74227 0.95015 1.00000
  Ge14 Ge 0.25000 0.25773 0.04985 1.00000
  Ge15 Ge 0.25000 0.24227 0.54985 1.00000
  Ge16 Ge 0.75000 0.75773 0.45015 1.00000
  Ge17 Ge 0.75000 0.09714 0.52427 1.00000
  Ge18 Ge 0.25000 0.90286 0.47573 1.00000
  Ge19 Ge 0.25000 0.59714 0.97573 1.00000
  Ge20 Ge 0.75000 0.40286 0.02427 1.00000
  Ge21 Ge 0.75000 0.16325 0.68681 1.00000
  Ge22 Ge 0.25000 0.83675 0.31319 1.00000
  Ge23 Ge 0.25000 0.66325 0.81319 1.00000
  Ge24 Ge 0.75000 0.33675 0.18681 1.00000
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