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Er2TmCu3

Alexandria ALEX

Alex-ID: agm034700687 · Space group: Immm (#71)

Basic Information

Formula
Er2TmCu3
Alex-ID
agm034700687
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
124.52
ų
Cell a
8.1509
Å
Cell b
8.1509
Å
Cell c
8.1509
Å
α angle
154.76
°
β angle
147.30
°
γ angle
41.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2TmCu3
Er
2.00 · 33.3%
Tm
1.00 · 16.7%
Cu
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0569
eV/atom
Formation energy
-0.1992
eV/atom
Corrected total energy
-27.2725
eV
Raw total energy
-27.2725
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0473
eV
DOS at Fermi level
3.8304
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_527_spg1

Decomposition

Er2TmCu3

Computed at

2025-04-13 16:17:03

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: agm034700687).

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 agm034700687
data_agm034700687
_cell_length_a     8.15089
_cell_length_b     8.15089
_cell_length_c     8.15089
_cell_angle_alpha  154.75514
_cell_angle_beta   147.29520
_cell_angle_gamma  41.75847
_cell_volume       124.51608
_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 0.17123 0.17123 0.00000 1.00000
  Er2 Er 0.82877 0.82877 0.00000 1.00000
  Tm1 Tm 0.50000 0.00000 0.50000 1.00000
  Cu1 Cu 0.00000 0.50000 0.50000 1.00000
  Cu2 Cu 0.35919 0.35919 0.00000 1.00000
  Cu3 Cu 0.64081 0.64081 0.00000 1.00000
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