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ErTm2In5

Alexandria ALEX

Alex-ID: agm006012828 · Space group: I4mm (#107)

Basic Information

Formula
ErTm2In5
Alex-ID
agm006012828
Elements
3
Sites
8
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
203.88
ų
Cell a
6.4566
Å
Cell b
6.4566
Å
Cell c
6.4566
Å
α angle
101.01
°
β angle
113.86
°
γ angle
113.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErTm2In5
Er
1.00 · 12.5%
Tm
2.00 · 25.0%
In
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0350
eV/atom
Formation energy
-0.3582
eV/atom
Corrected total energy
-30.2197
eV
Raw total energy
-30.2197
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1169
eV
DOS at Fermi level
6.0655
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_413_spg107

Decomposition

TmIn2 Er3In5 TmIn

Computed at

2023-08-25 19:01:16

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: agm006012828).

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 agm006012828
data_agm006012828
_cell_length_a     6.45656
_cell_length_b     6.45656
_cell_length_c     6.45656
_cell_angle_alpha  101.00515
_cell_angle_beta   113.86302
_cell_angle_gamma  113.86302
_cell_volume       203.87507
_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 1.00000 0.15414 0.15414 1.00000
  Tm1 Tm 0.50000 0.23215 0.73215 1.00000
  Tm2 Tm 0.50000 0.73215 0.23215 1.00000
  In1 In 0.43681 0.69243 0.69243 1.00000
  In2 In 0.00000 0.25563 0.69243 1.00000
  In3 In 1.00000 0.69243 0.25563 1.00000
  In4 In 0.56319 0.25563 0.25563 1.00000
  In5 In 1.00000 0.76338 0.76338 1.00000
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