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ErTm3Au

Alexandria ALEX

Alex-ID: agm003730173 · Space group: C2/m (#12)

Basic Information

Formula
ErTm3Au
Alex-ID
agm003730173
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
299.18
ų
Cell a
7.0154
Å
Cell b
7.0154
Å
Cell c
7.7063
Å
α angle
101.11
°
β angle
116.98
°
γ angle
106.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErTm3Au
Er
2.00 · 20.0%
Tm
6.00 · 60.0%
Au
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1704
eV/atom
Formation energy
-0.2326
eV/atom
Corrected total energy
-44.8357
eV
Raw total energy
-44.8357
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
15.6172
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_537_spg12

Decomposition

Er2Tm ErTm2 Tm2Au

Computed at

2022-04-15 19:29:04.472058

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: agm003730173).

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 agm003730173
data_agm003730173
_cell_length_a     7.01545
_cell_length_b     7.01545
_cell_length_c     7.70626
_cell_angle_alpha  101.10557
_cell_angle_beta   116.98339
_cell_angle_gamma  106.85824
_cell_volume       299.17854
_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 0.69719 0.08057 0.77775 1.00000
  Er2 Er 0.30281 0.91943 0.22225 1.00000
  Tm1 Tm 0.82422 0.98856 0.21541 1.00000
  Tm2 Tm 0.22685 0.39119 0.21541 1.00000
  Tm3 Tm 0.77315 0.60881 0.78459 1.00000
  Tm4 Tm 0.73200 0.45364 0.18564 1.00000
  Tm5 Tm 0.17578 0.01144 0.78459 1.00000
  Tm6 Tm 0.26800 0.54636 0.81436 1.00000
  Au1 Au 0.66381 0.77036 0.43417 1.00000
  Au2 Au 0.33619 0.22964 0.56583 1.00000
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