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Er3TmCu4

Alexandria ALEX

Alex-ID: agm017190146 · Space group: I4/mmm (#139)

Basic Information

Formula
Er3TmCu4
Alex-ID
agm017190146
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
161.64
ų
Cell a
7.6459
Å
Cell b
7.6459
Å
Cell c
7.6459
Å
α angle
142.89
°
β angle
142.89
°
γ angle
53.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3TmCu4
Er
3.00 · 37.5%
Tm
1.00 · 12.5%
Cu
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0039
eV/atom
Formation energy
-0.2511
eV/atom
Corrected total energy
-36.8086
eV
Raw total energy
-36.8086
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5833
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1590_spg1

Decomposition

Er2TmCu3 ErCu

Computed at

2025-02-27 04:46:44

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: agm017190146).

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 agm017190146
data_agm017190146
_cell_length_a     7.64591
_cell_length_b     7.64591
_cell_length_c     7.64591
_cell_angle_alpha  142.89438
_cell_angle_beta   142.89438
_cell_angle_gamma  53.48383
_cell_volume       161.64471
_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 0.00000 0.00000 1.00000
  Er2 Er 0.74953 0.74953 0.00000 1.00000
  Er3 Er 0.25047 0.25047 0.00000 1.00000
  Tm1 Tm 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 0.87566 0.37566 0.50000 1.00000
  Cu2 Cu 0.12434 0.62434 0.50000 1.00000
  Cu3 Cu 0.62434 0.12434 0.50000 1.00000
  Cu4 Cu 0.37566 0.87566 0.50000 1.00000
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