Navigation

HEAS Data Platform · Materials Science Database

NaLaMn

Alexandria ALEX

Alex-ID: agm002109331 · Space group: P-3m1 (#164)

Basic Information

Formula
NaLaMn
Alex-ID
agm002109331
Elements
3
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
177.49
ų
Cell a
3.8316
Å
Cell b
3.8318
Å
Cell c
13.9586
Å
α angle
89.95
°
β angle
89.98
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaLaMn
Na
2.00 · 33.3%
La
2.00 · 33.3%
Mn
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0980
eV/atom
Formation energy
0.0980
eV/atom
Corrected total energy
-30.2444
eV
Raw total energy
-30.2444
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
5.3521
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_1019_spg164

Decomposition

Na La Mn

Computed at

2021-11-11 12:24:41.189480

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: agm002109331).

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 agm002109331
data_agm002109331
_cell_length_a     3.83157
_cell_length_b     3.83178
_cell_length_c     13.95862
_cell_angle_alpha  89.94948
_cell_angle_beta   89.97666
_cell_angle_gamma  60.00645
_cell_volume       177.49187
_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 0.00650 0.91379 0.25587 1.00000
  Na2 Na 0.67311 0.58118 0.03808 1.00000
  La1 La 0.33591 0.24880 0.79893 1.00000
  La2 La 0.33579 0.25013 0.49519 1.00000
  Mn1 Mn 0.66903 0.58286 0.66282 1.00000
  Mn2 Mn 0.00239 0.91620 0.63133 1.00000
Get direct link