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La3ErTm3

Alexandria ALEX

Alex-ID: agm005877677 · Space group: R-3 (#148)

Basic Information

Formula
La3ErTm3
Alex-ID
agm005877677
Elements
3
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
485.26
ų
Cell a
6.2046
Å
Cell b
6.2046
Å
Cell c
14.9896
Å
α angle
78.06
°
β angle
78.06
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3ErTm3
La
6.00 · 42.9%
Er
2.00 · 14.3%
Tm
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1955
eV/atom
Formation energy
0.1885
eV/atom
Corrected total energy
-62.8801
eV
Raw total energy
-62.8801
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0116
eV
DOS at Fermi level
24.5392
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_698_spg148

Decomposition

ErTm5 La7Tm LaEr2

Computed at

2023-08-06 04:49:31.961410

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: agm005877677).

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 agm005877677
data_agm005877677
_cell_length_a     6.20457
_cell_length_b     6.20457
_cell_length_c     14.98962
_cell_angle_alpha  78.05563
_cell_angle_beta   78.05558
_cell_angle_gamma  59.99993
_cell_volume       485.25943
_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 0.20121 0.87036 0.38686 1.00000
  La2 La 0.54157 0.20121 0.38686 1.00000
  La3 La 0.87036 0.54158 0.38686 1.00000
  La4 La 0.12964 0.45842 0.61314 1.00000
  La5 La 0.45843 0.79879 0.61314 1.00000
  La6 La 0.79879 0.12964 0.61314 1.00000
  Er1 Er 0.66671 0.66671 0.99988 1.00000
  Er2 Er 0.33329 0.33329 0.00012 1.00000
  Tm1 Tm 0.93717 0.27014 0.18829 1.00000
  Tm2 Tm 0.60439 0.93717 0.18829 1.00000
  Tm3 Tm 0.27014 0.60439 0.18829 1.00000
  Tm4 Tm 0.72986 0.39561 0.81171 1.00000
  Tm5 Tm 0.39561 0.06283 0.81171 1.00000
  Tm6 Tm 0.06283 0.72986 0.81171 1.00000
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