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Sc2Ge2HRh

Alexandria ALEX

Alex-ID: agm006923331 · Space group: Ibam (#72)

Basic Information

Formula
Sc2Ge2HRh
Alex-ID
agm006923331
Elements
4
Sites
12
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
203.82
ų
Cell a
7.0429
Å
Cell b
7.0429
Å
Cell c
7.0429
Å
α angle
134.26
°
β angle
123.20
°
γ angle
75.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2Ge2HRh
Sc
4.00 · 33.3%
Ge
4.00 · 33.3%
H
2.00 · 16.7%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2041
eV/atom
Formation energy
-0.6323
eV/atom
Corrected total energy
-72.5661
eV
Raw total energy
-72.5661
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0303
eV
DOS at Fermi level
6.7063
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_31_spg72

Decomposition

ScGe2Rh ScGe ScGeRh ScH2

Computed at

2024-03-06 04:24:59.682521

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: agm006923331).

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 agm006923331
data_agm006923331
_cell_length_a     7.04287
_cell_length_b     7.04287
_cell_length_c     7.04287
_cell_angle_alpha  134.26360
_cell_angle_beta   123.20048
_cell_angle_gamma  75.78681
_cell_volume       203.82086
_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
  Sc1 Sc 0.26809 0.10416 0.16393 1.00000
  Sc2 Sc 0.94024 0.60416 0.33607 1.00000
  Sc3 Sc 0.05976 0.39584 0.66393 1.00000
  Sc4 Sc 0.73191 0.89584 0.83607 1.00000
  Ge1 Ge 0.83753 0.14556 0.69196 1.00000
  Ge2 Ge 0.16247 0.85444 0.30804 1.00000
  Ge3 Ge 0.54640 0.35444 0.19196 1.00000
  Ge4 Ge 0.45360 0.64556 0.80804 1.00000
  H1 H 0.00000 0.25000 0.25000 1.00000
  H2 H 0.00000 0.75000 0.75000 1.00000
  Rh1 Rh 0.50000 0.25000 0.75000 1.00000
  Rh2 Rh 0.50000 0.75000 0.25000 1.00000
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