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Er3Tm3Sb2Ru

Alexandria ALEX

Alex-ID: agm033572876 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Er3Tm3Sb2Ru
Alex-ID
agm033572876
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
236.90
ų
Cell a
8.1238
Å
Cell b
8.1238
Å
Cell c
4.1449
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3Tm3Sb2Ru
Er
3.00 · 33.3%
Tm
3.00 · 33.3%
Sb
2.00 · 22.2%
Ru
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6973
eV/atom
Corrected total energy
-50.8919
eV
Raw total energy
-50.8919
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3738
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3_0_spg189

Decomposition

Er3Tm3Sb2Ru

Computed at

2024-11-08 20:18:13.155217

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: agm033572876).

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 agm033572876
data_agm033572876
_cell_length_a     8.12378
_cell_length_b     8.12378
_cell_length_c     4.14487
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       236.89570
_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 0.00000 0.60554 0.00000 1.00000
  Er2 Er 0.60554 0.00000 0.00000 1.00000
  Er3 Er 0.39446 0.39446 0.00000 1.00000
  Tm1 Tm 0.76321 0.76321 0.50000 1.00000
  Tm2 Tm 0.23679 0.00000 0.50000 1.00000
  Tm3 Tm 0.00000 0.23679 0.50000 1.00000
  Sb1 Sb 0.33333 0.66667 0.50000 1.00000
  Sb2 Sb 0.66667 0.33333 0.50000 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
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