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ErTm5In6

Alexandria ALEX

Alex-ID: agm006116136 · Space group: Cmmm (#65)

Basic Information

Formula
ErTm5In6
Alex-ID
agm006116136
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
308.63
ų
Cell a
5.2784
Å
Cell b
7.3887
Å
Cell c
8.3421
Å
α angle
90.00
°
β angle
71.56
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErTm5In6
Er
1.00 · 8.3%
Tm
5.00 · 41.7%
In
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0020
eV/atom
Formation energy
-0.4105
eV/atom
Corrected total energy
-48.4638
eV
Raw total energy
-48.4638
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0086
eV
DOS at Fermi level
5.9568
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

ErTm2In3 TmIn

Computed at

2023-09-17 02:16:06.370852

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: agm006116136).

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 agm006116136
data_agm006116136
_cell_length_a     5.27840
_cell_length_b     7.38869
_cell_length_c     8.34210
_cell_angle_alpha  89.99807
_cell_angle_beta   71.55639
_cell_angle_gamma  89.99388
_cell_volume       308.63450
_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 0.66627 0.50000 0.66746 1.00000
  Tm2 Tm 0.33323 0.00000 0.33354 1.00000
  Tm3 Tm 0.00000 0.50000 0.00000 1.00000
  Tm4 Tm 0.66677 1.00000 0.66646 1.00000
  Tm5 Tm 0.33373 0.50000 0.33254 1.00000
  In1 In 0.83299 0.74933 0.33403 1.00000
  In2 In 0.83298 0.25067 0.33403 1.00000
  In3 In 0.50001 0.25032 0.00000 1.00000
  In4 In 0.49999 0.74968 1.00000 1.00000
  In5 In 0.16702 0.74933 0.66597 1.00000
  In6 In 0.16701 0.25067 0.66597 1.00000
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