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LaErTm

Alexandria ALEX

Alex-ID: agm017252287 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
LaErTm
Alex-ID
agm017252287
Elements
3
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
194.65
ų
Cell a
3.5840
Å
Cell b
3.5840
Å
Cell c
15.1539
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaErTm
La
2.00 · 33.3%
Er
2.00 · 33.3%
Tm
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0465
eV/atom
Formation energy
0.0384
eV/atom
Corrected total energy
-27.6932
eV
Raw total energy
-27.6932
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
10.0582
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_430_spg51

Decomposition

ErTm5 La7Tm LaEr2

Computed at

2025-04-16 19:53:04

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: agm017252287).

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 agm017252287
data_agm017252287
_cell_length_a     3.58397
_cell_length_b     3.58397
_cell_length_c     15.15387
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       194.64949
_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 0.50000 0.00000 0.91195 1.00000
  La2 La 0.00000 0.50000 0.08805 1.00000
  Er1 Er 0.50000 0.00000 0.58076 1.00000
  Er2 Er 0.00000 0.50000 0.41924 1.00000
  Tm1 Tm 0.00000 0.50000 0.73837 1.00000
  Tm2 Tm 0.50000 0.00000 0.26163 1.00000
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