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NaAlTc

Alexandria ALEX

Alex-ID: agm002108317 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
NaAlTc
Alex-ID
agm002108317
Elements
3
Sites
6
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
125.45
ų
Cell a
2.8494
Å
Cell b
4.1509
Å
Cell c
10.7060
Å
α angle
90.00
°
β angle
97.81
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaAlTc
Na
2.00 · 33.3%
Al
2.00 · 33.3%
Tc
2.00 · 33.3%

Energy & Stability

Energy above hull
0.3645
eV/atom
Formation energy
0.0700
eV/atom
Corrected total energy
-30.4409
eV
Raw total energy
-30.4409
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
4.1758
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_6084_spg11

Decomposition

Al2Tc Na AlTc2

Computed at

2021-11-11 11:01:13.434052

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: agm002108317).

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 agm002108317
data_agm002108317
_cell_length_a     2.84944
_cell_length_b     4.15095
_cell_length_c     10.70597
_cell_angle_alpha  90.00000
_cell_angle_beta   97.80751
_cell_angle_gamma  90.00000
_cell_volume       125.45490
_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 0.82245 0.25000 0.13571 1.00000
  Na2 Na 0.17755 0.75000 0.86429 1.00000
  Al1 Al 0.57966 0.25000 0.65688 1.00000
  Al2 Al 0.42034 0.75000 0.34312 1.00000
  Tc1 Tc 0.96587 0.25000 0.43305 1.00000
  Tc2 Tc 0.03413 0.75000 0.56695 1.00000
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