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NaLaTm

Alexandria ALEX

Alex-ID: agm005659467 · Space group: P6/mmm (#191)

Basic Information

Formula
NaLaTm
Alex-ID
agm005659467
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
205.14
ų
Cell a
5.6982
Å
Cell b
5.6984
Å
Cell c
7.2952
Å
α angle
90.00
°
β angle
90.01
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaLaTm
Na
2.00 · 33.3%
La
2.00 · 33.3%
Tm
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1522
eV/atom
Formation energy
0.1485
eV/atom
Corrected total energy
-20.5449
eV
Raw total energy
-20.5449
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
6.7590
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_3_spg194

Decomposition

La7Tm LaTm2 Na

Computed at

2023-06-19 11:06:49.977284

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: agm005659467).

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 agm005659467
data_agm005659467
_cell_length_a     5.69823
_cell_length_b     5.69839
_cell_length_c     7.29516
_cell_angle_alpha  89.99676
_cell_angle_beta   90.01377
_cell_angle_gamma  59.99927
_cell_volume       205.14175
_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
  Na1 Na 0.62874 0.97931 0.79218 1.00000
  Na2 Na 0.96116 0.31330 0.78938 1.00000
  La1 La 0.29581 0.64468 0.52250 1.00000
  La2 La 0.29543 0.64493 0.05907 1.00000
  Tm1 Tm 0.62900 0.97805 0.29150 1.00000
  Tm2 Tm 0.96232 0.31139 0.29007 1.00000
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