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Er5Sc3Ir

Alexandria ALEX

Alex-ID: agm072787752 · Space group: P1 (#1)

Basic Information

Formula
Er5Sc3Ir
Alex-ID
agm072787752
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
245.01
ų
Cell a
5.9453
Å
Cell b
6.5416
Å
Cell c
6.5638
Å
α angle
105.29
°
β angle
93.58
°
γ angle
93.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er5Sc3Ir
Er
5.00 · 55.6%
Sc
3.00 · 33.3%
Ir
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1177
eV/atom
Formation energy
-0.1700
eV/atom
Corrected total energy
-52.2000
eV
Raw total energy
-52.2000
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.0010
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1080_spg1

Decomposition

Sc44Ir7 Sc11Ir4 Er

Computed at

2024-09-24 21:02:28.759106

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: agm072787752).

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 agm072787752
data_agm072787752
_cell_length_a     5.94534
_cell_length_b     6.54161
_cell_length_c     6.56377
_cell_angle_alpha  105.29132
_cell_angle_beta   93.57502
_cell_angle_gamma  93.38605
_cell_volume       245.00508
_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 0.50881 0.03303 0.44990 1.00000
  Er2 Er 0.03022 0.75827 0.21146 1.00000
  Er3 Er 0.03682 0.33902 0.67090 1.00000
  Er4 Er 0.90362 0.24791 0.14660 1.00000
  Er5 Er 0.85914 0.83185 0.71986 1.00000
  Sc1 Sc 0.47627 0.48105 0.34325 1.00000
  Sc2 Sc 0.52780 0.53553 0.88897 1.00000
  Sc3 Sc 0.37297 0.05183 0.95018 1.00000
  Ir1 Ir 0.28434 0.72150 0.61888 1.00000
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