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Er5Tm3Ru

Alexandria ALEX

Alex-ID: agm072633643 · Space group: P1 (#1)

Basic Information

Formula
Er5Tm3Ru
Alex-ID
agm072633643
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
251.54
ų
Cell a
6.3502
Å
Cell b
6.3423
Å
Cell c
6.3389
Å
α angle
95.50
°
β angle
95.55
°
γ angle
95.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er5Tm3Ru
Er
5.00 · 55.6%
Tm
3.00 · 33.3%
Ru
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0493
eV/atom
Formation energy
-0.1198
eV/atom
Corrected total energy
-46.5828
eV
Raw total energy
-46.5828
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0098
eV
DOS at Fermi level
12.4060
Total magnetisation
-0.0028
μB

Additional Information

Prototype ID

AB3C5_347_spg8

Decomposition

ErTm2Ru Er5Tm Tm3Ru

Computed at

2024-09-25 22:53:22.943771

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: agm072633643).

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 agm072633643
data_agm072633643
_cell_length_a     6.35024
_cell_length_b     6.34233
_cell_length_c     6.33890
_cell_angle_alpha  95.49930
_cell_angle_beta   95.54778
_cell_angle_gamma  95.42849
_cell_volume       251.54208
_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 0.39591 0.07475 0.98389 1.00000
  Er2 Er 0.16016 0.70347 0.23772 1.00000
  Er3 Er 0.90340 0.27010 0.92616 1.00000
  Er4 Er 0.96263 0.76165 0.72905 1.00000
  Er5 Er 0.09384 0.20511 0.42830 1.00000
  Tm1 Tm 0.46278 0.57387 0.79524 1.00000
  Tm2 Tm 0.65166 0.50786 0.29644 1.00000
  Tm3 Tm 0.59267 0.01539 0.49173 1.00000
  Ru1 Ru 0.77694 0.88780 0.11148 1.00000
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