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ScTi2Ga2Rh7

Alexandria ALEX

Alex-ID: agm033554841 · Space group: I4/mmm (#139)

Basic Information

Formula
ScTi2Ga2Rh7
Alex-ID
agm033554841
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
176.04
ų
Cell a
10.9396
Å
Cell b
10.9396
Å
Cell c
10.9396
Å
α angle
158.48
°
β angle
158.48
°
γ angle
30.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScTi2Ga2Rh7
Sc
1.00 · 8.3%
Ti
2.00 · 16.7%
Ga
2.00 · 16.7%
Rh
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0370
eV/atom
Formation energy
-0.8125
eV/atom
Corrected total energy
-89.3900
eV
Raw total energy
-89.3900
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
7.6734
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C2D7_419_spg2

Decomposition

ScGaRh2 Ti2GaRh5

Computed at

2024-11-03 00:16:23.216936

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: agm033554841).

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 agm033554841
data_agm033554841
_cell_length_a     10.93963
_cell_length_b     10.93963
_cell_length_c     10.93963
_cell_angle_alpha  158.48070
_cell_angle_beta   158.48070
_cell_angle_gamma  30.61732
_cell_volume       176.04269
_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 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.16848 0.16848 0.00000 1.00000
  Ti2 Ti 0.83152 0.83152 0.00000 1.00000
  Ga1 Ga 0.32947 0.32947 0.00000 1.00000
  Ga2 Ga 0.67053 0.67053 0.00000 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
  Rh2 Rh 0.75000 0.25000 0.50000 1.00000
  Rh3 Rh 0.25000 0.75000 0.50000 1.00000
  Rh4 Rh 0.09268 0.59268 0.50000 1.00000
  Rh5 Rh 0.59268 0.09268 0.50000 1.00000
  Rh6 Rh 0.40732 0.90732 0.50000 1.00000
  Rh7 Rh 0.90732 0.40732 0.50000 1.00000
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