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NaAcLa

Alexandria ALEX

Alex-ID: agm005659461 · Space group: Cmcm (#63)

Basic Information

Formula
NaAcLa
Alex-ID
agm005659461
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
248.85
ų
Cell a
5.9052
Å
Cell b
3.7883
Å
Cell c
11.2839
Å
α angle
99.65
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaAcLa
Na
2.00 · 33.3%
Ac
2.00 · 33.3%
La
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0896
eV/atom
Formation energy
0.0895
eV/atom
Corrected total energy
-20.1730
eV
Raw total energy
-20.1730
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0074
eV
DOS at Fermi level
7.0273
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_684_spg38

Decomposition

AcLa11 Na Ac

Computed at

2023-06-19 11:44:15.941040

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: agm005659461).

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 agm005659461
data_agm005659461
_cell_length_a     5.90520
_cell_length_b     3.78827
_cell_length_c     11.28385
_cell_angle_alpha  99.64927
_cell_angle_beta   89.99507
_cell_angle_gamma  90.00001
_cell_volume       248.85427
_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 0.84621 0.78729 0.99786 1.00000
  Na2 Na 0.34802 0.20148 0.82567 1.00000
  Ac1 Ac 0.34681 0.38180 0.18466 1.00000
  Ac2 Ac 0.84667 0.60858 0.63889 1.00000
  La1 La 0.34672 0.03230 0.48638 1.00000
  La2 La 0.84678 0.95809 0.33718 1.00000
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