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La2NdTm6

Alexandria ALEX

Alex-ID: agm030375762 · Space group: C2/m (#12)

Basic Information

Formula
La2NdTm6
Alex-ID
agm030375762
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
287.84
ų
Cell a
9.5030
Å
Cell b
9.5030
Å
Cell c
9.5211
Å
α angle
64.74
°
β angle
115.26
°
γ angle
158.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2NdTm6
La
2.00 · 22.2%
Nd
1.00 · 11.1%
Tm
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0039
eV/atom
Formation energy
-0.0019
eV/atom
Corrected total energy
-41.4736
eV
Raw total energy
-41.4736
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.8887
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_75_spg2

Decomposition

NdTm2 LaTm2

Computed at

2025-02-05 11:53:26

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: agm030375762).

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 agm030375762
data_agm030375762
_cell_length_a     9.50304
_cell_length_b     9.50304
_cell_length_c     9.52115
_cell_angle_alpha  64.74232
_cell_angle_beta   115.25768
_cell_angle_gamma  158.18036
_cell_volume       287.83749
_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 0.33346 0.66654 0.50094 1.00000
  La2 La 0.66654 0.33346 0.49906 1.00000
  Nd1 Nd 0.00000 0.00000 0.50000 1.00000
  Tm1 Tm 0.85291 0.14709 0.83934 1.00000
  Tm2 Tm 0.14709 0.85291 0.16066 1.00000
  Tm3 Tm 0.81379 0.18621 0.16068 1.00000
  Tm4 Tm 0.18621 0.81379 0.83932 1.00000
  Tm5 Tm 0.52000 0.48000 0.83922 1.00000
  Tm6 Tm 0.48000 0.52000 0.16078 1.00000
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