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Sm2Ho2Ge2C

Alexandria ALEX

Alex-ID: agm024372311 · Space group: I4/mmm (#139)

Basic Information

Formula
Sm2Ho2Ge2C
Alex-ID
agm024372311
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
171.16
ų
Cell a
4.6914
Å
Cell b
4.6914
Å
Cell c
8.4558
Å
α angle
73.88
°
β angle
106.12
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Ho2Ge2C
Sm
2.00 · 28.6%
Ho
2.00 · 28.6%
Ge
2.00 · 28.6%
C
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0054
eV/atom
Formation energy
-0.6724
eV/atom
Corrected total energy
-41.7695
eV
Raw total energy
-41.7695
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1502
eV
DOS at Fermi level
0.8329
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_132_spg139

Decomposition

Ho4C5 Ho10Ge6C Ho2C Sm15Ge9C

Computed at

2025-04-30 03:55:07

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: agm024372311).

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 agm024372311
data_agm024372311
_cell_length_a     4.69143
_cell_length_b     4.69143
_cell_length_c     8.45580
_cell_angle_alpha  73.88033
_cell_angle_beta   106.11967
_cell_angle_gamma  89.99853
_cell_volume       171.16075
_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 0.16788 0.83212 0.33550 1.00000
  Sm2 Sm 0.83212 0.16788 0.66450 1.00000
  Ho1 Ho 0.00000 0.50000 0.00000 1.00000
  Ho2 Ho 0.50000 0.00000 0.00000 1.00000
  Ge1 Ge 0.36541 0.63459 0.73094 1.00000
  Ge2 Ge 0.63459 0.36541 0.26906 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
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