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NaMgTa

Alexandria ALEX

Alex-ID: agm003113545 · Space group: Cmcm (#63)

Basic Information

Formula
NaMgTa
Alex-ID
agm003113545
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
141.36
ų
Cell a
2.9559
Å
Cell b
4.8532
Å
Cell c
9.9761
Å
α angle
90.00
°
β angle
98.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaMgTa
Na
2.00 · 33.3%
Mg
2.00 · 33.3%
Ta
2.00 · 33.3%

Energy & Stability

Energy above hull
0.4082
eV/atom
Formation energy
0.4082
eV/atom
Corrected total energy
-27.0835
eV
Raw total energy
-27.0835
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
6.8334
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_684_spg38

Decomposition

Na Mg Ta

Computed at

2015-04-08 10:50:49

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: agm003113545).

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 agm003113545
data_agm003113545
_cell_length_a     2.95592
_cell_length_b     4.85320
_cell_length_c     9.97614
_cell_angle_alpha  90.00000
_cell_angle_beta   98.98521
_cell_angle_gamma  90.00000
_cell_volume       141.35814
_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 0.30239 0.25000 0.60614 1.00000
  Na2 Na 0.69761 0.75000 0.39386 1.00000
  Mg1 Mg 0.10673 0.25000 0.20364 1.00000
  Mg2 Mg 0.89327 0.75000 0.79636 1.00000
  Ta1 Ta 0.46388 0.25000 0.94448 1.00000
  Ta2 Ta 0.53612 0.75000 0.05552 1.00000
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