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La3Er4Tm3

Alexandria ALEX

Alex-ID: agm005689079 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
La3Er4Tm3
Alex-ID
agm005689079
Elements
3
Sites
10
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
332.50
ų
Cell a
3.6864
Å
Cell b
9.4972
Å
Cell c
9.4972
Å
α angle
90.05
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Er4Tm3
La
3.00 · 30.0%
Er
4.00 · 40.0%
Tm
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0921
eV/atom
Formation energy
0.0836
eV/atom
Corrected total energy
-45.6120
eV
Raw total energy
-45.6120
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0126
eV
DOS at Fermi level
13.2554
Total magnetisation
0.0016
μB

Additional Information

Prototype ID

A3B3C4_22_spg38

Decomposition

ErTm5 La7Tm LaEr2

Computed at

2023-06-29 08:44:57.749873

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: agm005689079).

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 agm005689079
data_agm005689079
_cell_length_a     3.68640
_cell_length_b     9.49716
_cell_length_c     9.49716
_cell_angle_alpha  90.05140
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       332.49919
_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 0.50763 0.00420 1.00000
  La2 La 0.00000 0.99580 0.49237 1.00000
  La3 La 0.50000 0.17376 0.82624 1.00000
  Er1 Er 0.00000 0.62440 0.37560 1.00000
  Er2 Er 0.00000 0.38151 0.61849 1.00000
  Er3 Er 0.00000 0.87012 0.88154 1.00000
  Er4 Er 0.00000 0.11846 0.12988 1.00000
  Tm1 Tm 0.50000 0.82579 0.17421 1.00000
  Tm2 Tm 0.50000 0.32958 0.32705 1.00000
  Tm3 Tm 0.50000 0.67295 0.67042 1.00000
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