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Ho3Sc7Rh4

Alexandria ALEX

Alex-ID: agm005703898 · Space group: C2/m (#12)

Basic Information

Formula
Ho3Sc7Rh4
Alex-ID
agm005703898
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
310.44
ų
Cell a
3.8492
Å
Cell b
9.0135
Å
Cell c
9.8275
Å
α angle
70.13
°
β angle
78.71
°
γ angle
77.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3Sc7Rh4
Ho
3.00 · 21.4%
Sc
7.00 · 50.0%
Rh
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0820
eV/atom
Formation energy
-0.5416
eV/atom
Corrected total energy
-95.0447
eV
Raw total energy
-95.0447
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0639
eV
DOS at Fermi level
15.1532
Total magnetisation
0.0014
μB

Additional Information

Prototype ID

A3B4C7_35_spg12

Decomposition

Sc11Rh4 HoScRh Sc57Rh13

Computed at

2023-06-29 17:41:40.280685

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: agm005703898).

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 agm005703898
data_agm005703898
_cell_length_a     3.84922
_cell_length_b     9.01351
_cell_length_c     9.82747
_cell_angle_alpha  70.13414
_cell_angle_beta   78.70623
_cell_angle_gamma  77.67100
_cell_volume       310.44454
_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
  Ho1 Ho 0.31621 0.18000 0.18759 1.00000
  Ho2 Ho 0.68379 0.82000 0.81241 1.00000
  Ho3 Ho 0.00000 0.50000 0.50000 1.00000
  Sc1 Sc 0.31809 0.84146 0.52236 1.00000
  Sc2 Sc 0.49262 0.23582 0.77893 1.00000
  Sc3 Sc 0.83122 0.42590 0.91167 1.00000
  Sc4 Sc 0.68191 0.15854 0.47764 1.00000
  Sc5 Sc 0.16878 0.57410 0.08833 1.00000
  Sc6 Sc 0.00000 0.00000 0.00000 1.00000
  Sc7 Sc 0.50738 0.76418 0.22107 1.00000
  Rh1 Rh 0.64490 0.43881 0.27140 1.00000
  Rh2 Rh 0.35510 0.56119 0.72860 1.00000
  Rh3 Rh 0.87959 0.92069 0.32012 1.00000
  Rh4 Rh 0.12041 0.07931 0.67988 1.00000
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