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Er3Sc7Rh4

Alexandria ALEX

Alex-ID: agm005703885 · Space group: C2/m (#12)

Basic Information

Formula
Er3Sc7Rh4
Alex-ID
agm005703885
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
309.07
ų
Cell a
3.8214
Å
Cell b
8.9991
Å
Cell c
9.8654
Å
α angle
70.14
°
β angle
78.83
°
γ angle
77.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3Sc7Rh4
Er
3.00 · 21.4%
Sc
7.00 · 50.0%
Rh
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0836
eV/atom
Formation energy
-0.5453
eV/atom
Corrected total energy
-95.0498
eV
Raw total energy
-95.0498
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0561
eV
DOS at Fermi level
15.0096
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_35_spg12

Decomposition

Sc57Rh13 Sc11Rh4 ErScRh

Computed at

2023-06-29 17:55:52.424342

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: agm005703885).

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 agm005703885
data_agm005703885
_cell_length_a     3.82137
_cell_length_b     8.99912
_cell_length_c     9.86542
_cell_angle_alpha  70.14093
_cell_angle_beta   78.83266
_cell_angle_gamma  77.74170
_cell_volume       309.07233
_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
  Er1 Er 0.31526 0.18082 0.18866 1.00000
  Er2 Er 0.68474 0.81918 0.81134 1.00000
  Er3 Er 0.00000 0.50000 0.50000 1.00000
  Sc1 Sc 0.31852 0.84109 0.52186 1.00000
  Sc2 Sc 0.49291 0.23609 0.77809 1.00000
  Sc3 Sc 0.83123 0.42583 0.91172 1.00000
  Sc4 Sc 0.68148 0.15891 0.47814 1.00000
  Sc5 Sc 0.16877 0.57417 0.08828 1.00000
  Sc6 Sc 0.00000 0.00000 0.00000 1.00000
  Sc7 Sc 0.50709 0.76391 0.22191 1.00000
  Rh1 Rh 0.64423 0.43825 0.27329 1.00000
  Rh2 Rh 0.35577 0.56175 0.72671 1.00000
  Rh3 Rh 0.87884 0.92342 0.31890 1.00000
  Rh4 Rh 0.12116 0.07658 0.68110 1.00000
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