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La12Nd6Tm

Alexandria ALEX

Alex-ID: agm006111924 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
La12Nd6Tm
Alex-ID
agm006111924
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
693.77
ų
Cell a
10.0058
Å
Cell b
10.0058
Å
Cell c
10.0058
Å
α angle
111.88
°
β angle
111.88
°
γ angle
111.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La12Nd6Tm
La
12.00 · 63.2%
Nd
6.00 · 31.6%
Tm
1.00 · 5.3%

Energy & Stability

Energy above hull
0.2654
eV/atom
Formation energy
0.2583
eV/atom
Corrected total energy
-87.3277
eV
Raw total energy
-87.3277
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
31.1840
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_163_spg166

Decomposition

La2Nd LaNd LaTm2

Computed at

2023-08-26 01:01:01.243534

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: agm006111924).

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 agm006111924
data_agm006111924
_cell_length_a     10.00579
_cell_length_b     10.00579
_cell_length_c     10.00579
_cell_angle_alpha  111.88414
_cell_angle_beta   111.88413
_cell_angle_gamma  111.88414
_cell_volume       693.77090
_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 0.87674 0.12326 0.50000 1.00000
  La2 La 0.27426 0.91571 0.27426 1.00000
  La3 La 0.27426 0.27426 0.91571 1.00000
  La4 La 0.08429 0.72574 0.72574 1.00000
  La5 La 0.72574 0.72574 0.08429 1.00000
  La6 La 0.72574 0.08429 0.72574 1.00000
  La7 La 0.50000 0.87674 0.12326 1.00000
  La8 La 0.12326 0.50000 0.87674 1.00000
  La9 La 0.12326 0.87674 0.50000 1.00000
  La10 La 0.50000 0.12326 0.87674 1.00000
  La11 La 0.87674 0.50000 0.12326 1.00000
  La12 La 0.91571 0.27426 0.27426 1.00000
  Nd1 Nd 0.72836 0.48142 0.72836 1.00000
  Nd2 Nd 0.72836 0.72836 0.48142 1.00000
  Nd3 Nd 0.48142 0.72836 0.72836 1.00000
  Nd4 Nd 0.27164 0.27164 0.51858 1.00000
  Nd5 Nd 0.27164 0.51858 0.27164 1.00000
  Nd6 Nd 0.51858 0.27164 0.27164 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
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