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Er4ScRh

Alexandria ALEX

Alex-ID: agm003755340 · Space group: C2/c (#15)

Basic Information

Formula
Er4ScRh
Alex-ID
agm003755340
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
322.98
ų
Cell a
5.9378
Å
Cell b
9.0731
Å
Cell c
7.8085
Å
α angle
116.42
°
β angle
99.93
°
γ angle
110.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er4ScRh
Er
8.00 · 66.7%
Sc
2.00 · 16.7%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1151
eV/atom
Formation energy
-0.2578
eV/atom
Corrected total energy
-66.9618
eV
Raw total energy
-66.9618
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0174
eV
DOS at Fermi level
16.2590
Total magnetisation
0.0053
μB

Additional Information

Prototype ID

ABC4_1160_spg15

Decomposition

Er3Rh Sc44Rh7 Er

Computed at

2022-04-19 00:54:44.115903

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: agm003755340).

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 agm003755340
data_agm003755340
_cell_length_a     5.93779
_cell_length_b     9.07309
_cell_length_c     7.80848
_cell_angle_alpha  116.42322
_cell_angle_beta   99.92948
_cell_angle_gamma  110.95509
_cell_volume       322.97698
_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 0.05757 0.19338 0.82021 1.00000
  Er2 Er 0.77322 0.72098 0.65862 1.00000
  Er3 Er 0.26264 0.62682 0.82021 1.00000
  Er4 Er 0.38540 0.93764 0.65862 1.00000
  Er5 Er 0.61460 0.06236 0.34138 1.00000
  Er6 Er 0.73736 0.37318 0.17979 1.00000
  Er7 Er 0.22678 0.27902 0.34138 1.00000
  Er8 Er 0.94243 0.80662 0.17979 1.00000
  Sc1 Sc 0.36799 0.61799 0.23597 1.00000
  Sc2 Sc 0.63201 0.38201 0.76403 1.00000
  Rh1 Rh 0.24793 0.99793 0.99586 1.00000
  Rh2 Rh 0.75207 0.00207 0.00414 1.00000
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