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ErTm3In4

Alexandria ALEX

Alex-ID: agm016700697 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
ErTm3In4
Alex-ID
agm016700697
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
206.15
ų
Cell a
8.3962
Å
Cell b
8.3962
Å
Cell c
8.3962
Å
α angle
143.71
°
β angle
143.71
°
γ angle
52.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErTm3In4
Er
1.00 · 12.5%
Tm
3.00 · 37.5%
In
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0058
eV/atom
Formation energy
-0.4090
eV/atom
Corrected total energy
-32.3281
eV
Raw total energy
-32.3281
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0116
eV
DOS at Fermi level
4.9777
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

ErTm2In3 TmIn

Computed at

2025-01-14 23:44:35

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: agm016700697).

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 agm016700697
data_agm016700697
_cell_length_a     8.39625
_cell_length_b     8.39625
_cell_length_c     8.39625
_cell_angle_alpha  143.71023
_cell_angle_beta   143.71023
_cell_angle_gamma  52.26083
_cell_volume       206.15212
_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
  Tm1 Tm 0.50000 0.50000 0.00000 1.00000
  Tm2 Tm 0.25043 0.25043 0.00000 1.00000
  Tm3 Tm 0.74957 0.74957 0.00000 1.00000
  In1 In 0.37460 0.87460 0.50000 1.00000
  In2 In 0.62540 0.12540 0.50000 1.00000
  In3 In 0.12540 0.62540 0.50000 1.00000
  In4 In 0.87460 0.37460 0.50000 1.00000
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