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La3Er3Tm

Alexandria ALEX

Alex-ID: agm005877682 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
La3Er3Tm
Alex-ID
agm005877682
Elements
3
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
487.43
ų
Cell a
6.2180
Å
Cell b
6.2180
Å
Cell c
14.9937
Å
α angle
78.03
°
β angle
78.03
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Er3Tm
La
6.00 · 42.9%
Er
6.00 · 42.9%
Tm
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1928
eV/atom
Formation energy
0.1855
eV/atom
Corrected total energy
-63.2880
eV
Raw total energy
-63.2880
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
23.9677
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_698_spg148

Decomposition

ErTm5 La7Tm LaEr2

Computed at

2023-08-06 04:39:07.448035

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: agm005877682).

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 agm005877682
data_agm005877682
_cell_length_a     6.21796
_cell_length_b     6.21796
_cell_length_c     14.99374
_cell_angle_alpha  78.03281
_cell_angle_beta   78.03278
_cell_angle_gamma  59.99994
_cell_volume       487.43429
_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 0.20080 0.87037 0.38757 1.00000
  La2 La 0.54126 0.20080 0.38757 1.00000
  La3 La 0.87037 0.54126 0.38757 1.00000
  La4 La 0.12963 0.45874 0.61243 1.00000
  La5 La 0.45874 0.79920 0.61243 1.00000
  La6 La 0.79920 0.12963 0.61243 1.00000
  Er1 Er 0.93729 0.27034 0.18786 1.00000
  Er2 Er 0.60452 0.93729 0.18786 1.00000
  Er3 Er 0.27034 0.60452 0.18786 1.00000
  Er4 Er 0.72966 0.39548 0.81214 1.00000
  Er5 Er 0.39548 0.06271 0.81214 1.00000
  Er6 Er 0.06271 0.72966 0.81214 1.00000
  Tm1 Tm 0.66670 0.66670 0.99989 1.00000
  Tm2 Tm 0.33330 0.33330 0.00011 1.00000
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