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La2ErTm2In5

Alexandria ALEX

Alex-ID: agm005144405 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
La2ErTm2In5
Alex-ID
agm005144405
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
563.38
ų
Cell a
4.6402
Å
Cell b
11.0187
Å
Cell c
11.0187
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2ErTm2In5
La
4.00 · 20.0%
Er
2.00 · 10.0%
Tm
4.00 · 20.0%
In
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1236
eV/atom
Formation energy
-0.3365
eV/atom
Corrected total energy
-81.1479
eV
Raw total energy
-81.1479
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
17.7109
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

LaErIn2 LaTmIn2 Er2TmIn3

Computed at

2022-07-14 22:01:00.984220

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: agm005144405).

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 agm005144405
data_agm005144405
_cell_length_a     4.64025
_cell_length_b     11.01873
_cell_length_c     11.01873
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       563.38411
_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
  La1 La 0.00000 0.67640 0.17640 1.00000
  La2 La 0.00000 0.32360 0.82360 1.00000
  La3 La 0.00000 0.17640 0.32360 1.00000
  La4 La 0.00000 0.82360 0.67640 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Er2 Er 0.00000 0.50000 0.50000 1.00000
  Tm1 Tm 0.00000 0.12391 0.62391 1.00000
  Tm2 Tm 0.00000 0.87609 0.37609 1.00000
  Tm3 Tm 0.00000 0.62391 0.87609 1.00000
  Tm4 Tm 0.00000 0.37609 0.12391 1.00000
  In1 In 0.50000 0.19451 0.06152 1.00000
  In2 In 0.50000 0.80549 0.93848 1.00000
  In3 In 0.50000 0.06152 0.80549 1.00000
  In4 In 0.50000 0.69451 0.43848 1.00000
  In5 In 0.50000 0.93848 0.19451 1.00000
  In6 In 0.50000 0.30549 0.56152 1.00000
  In7 In 0.50000 0.56152 0.69451 1.00000
  In8 In 0.50000 0.43848 0.30549 1.00000
  In9 In 0.50000 0.50000 0.00000 1.00000
  In10 In 0.50000 0.00000 0.50000 1.00000
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