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Sm3Ho3Ge4

Alexandria ALEX

Alex-ID: agm005684016 · Space group: Amm2 (#38)

Basic Information

Formula
Sm3Ho3Ge4
Alex-ID
agm005684016
Elements
3
Sites
10
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
251.13
ų
Cell a
4.3158
Å
Cell b
7.6282
Å
Cell c
7.6282
Å
α angle
89.95
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Ho3Ge4
Sm
3.00 · 30.0%
Ho
3.00 · 30.0%
Ge
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0320
eV/atom
Formation energy
-0.7830
eV/atom
Corrected total energy
-54.2056
eV
Raw total energy
-54.2056
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0196
eV
DOS at Fermi level
8.7358
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C4_6_spg38

Decomposition

Sm3Ho2Ge3 Ho5Ge3 Sm4Ge3

Computed at

2023-06-29 08:29:42.298073

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: agm005684016).

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 agm005684016
data_agm005684016
_cell_length_a     4.31582
_cell_length_b     7.62817
_cell_length_c     7.62817
_cell_angle_alpha  89.95200
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       251.13299
_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 0.50000 0.82750 0.17250 1.00000
  Sm2 Sm 0.50000 0.32477 0.32677 1.00000
  Sm3 Sm 0.50000 0.67323 0.67523 1.00000
  Ho1 Ho 0.00000 0.50053 0.00027 1.00000
  Ho2 Ho 0.00000 0.99973 0.49947 1.00000
  Ho3 Ho 0.50000 0.17371 0.82629 1.00000
  Ge1 Ge 0.00000 0.62302 0.37698 1.00000
  Ge2 Ge 0.00000 0.37205 0.62795 1.00000
  Ge3 Ge 0.00000 0.88026 0.87479 1.00000
  Ge4 Ge 0.00000 0.12521 0.11974 1.00000
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