Navigation

HEAS Data Platform · Materials Science Database

La2Sm(ErTm)2

Alexandria ALEX

Alex-ID: agm017452377 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
La2Sm(ErTm)2
Alex-ID
agm017452377
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
228.77
ų
Cell a
17.8883
Å
Cell b
17.8883
Å
Cell c
17.8883
Å
α angle
168.47
°
β angle
168.47
°
γ angle
16.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Sm(ErTm)2
La
2.00 · 28.6%
Sm
1.00 · 14.3%
Er
2.00 · 28.6%
Tm
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0433
eV/atom
Formation energy
0.0347
eV/atom
Corrected total energy
-32.4043
eV
Raw total energy
-32.4043
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.7064
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_505_spg115

Decomposition

La5Sm ErTm5 LaSm LaEr2

Computed at

2025-06-24 12:10:00

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: agm017452377).

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 agm017452377
data_agm017452377
_cell_length_a     17.88832
_cell_length_b     17.88832
_cell_length_c     17.88832
_cell_angle_alpha  168.46771
_cell_angle_beta   168.46771
_cell_angle_gamma  16.33689
_cell_volume       228.77002
_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 0.07490 0.07490 0.00000 1.00000
  La2 La 0.92510 0.92510 0.00000 1.00000
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.21585 0.21585 0.00000 1.00000
  Er2 Er 0.78415 0.78415 0.00000 1.00000
  Tm1 Tm 0.35179 0.35179 0.00000 1.00000
  Tm2 Tm 0.64821 0.64821 0.00000 1.00000
Get direct link