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La2Nd2Tm

Alexandria ALEX

Alex-ID: agm014737142 · Space group: R-3m (#166)

Basic Information

Formula
La2Nd2Tm
Alex-ID
agm014737142
Elements
3
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
174.55
ų
Cell a
15.0932
Å
Cell b
15.0932
Å
Cell c
15.0932
Å
α angle
13.98
°
β angle
13.98
°
γ angle
13.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Nd2Tm
La
2.00 · 40.0%
Nd
2.00 · 40.0%
Tm
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0322
eV/atom
Formation energy
0.0252
eV/atom
Corrected total energy
-23.7451
eV
Raw total energy
-23.7451
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.1770
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB2C2_568_spg2

Decomposition

La3Nd5 LaNd LaTm2

Computed at

2025-04-15 01:58:24

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: agm014737142).

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 agm014737142
data_agm014737142
_cell_length_a     15.09323
_cell_length_b     15.09323
_cell_length_c     15.09323
_cell_angle_alpha  13.97604
_cell_angle_beta   13.97604
_cell_angle_gamma  13.97604
_cell_volume       174.54908
_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 0.20042 0.20042 0.20042 1.00000
  La2 La 0.79958 0.79958 0.79958 1.00000
  Nd1 Nd 0.60266 0.60266 0.60266 1.00000
  Nd2 Nd 0.39734 0.39734 0.39734 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
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