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NaTl2Fe

Alexandria ALEX

Alex-ID: agm002293290 · Space group: Cmcm (#63)

Basic Information

Formula
NaTl2Fe
Alex-ID
agm002293290
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
193.27
ų
Cell a
4.1786
Å
Cell b
6.2810
Å
Cell c
7.8024
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaTl2Fe
Na
2.00 · 25.0%
Tl
4.00 · 50.0%
Fe
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4410
eV/atom
Formation energy
0.3606
eV/atom
Corrected total energy
-26.1434
eV
Raw total energy
-26.1434
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
7.6955
Total magnetisation
5.2572
μB

Additional Information

Prototype ID

ABC2_30_spg63

Decomposition

NaTl2 Fe

Computed at

2018-09-26 20:15:49

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: agm002293290).

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 agm002293290
data_agm002293290
_cell_length_a     4.17862
_cell_length_b     6.28096
_cell_length_c     7.80235
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.30185
_cell_volume       193.26826
_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 0.55337 0.10580 0.25000 1.00000
  Na2 Na 0.44663 0.89420 0.75000 1.00000
  Tl1 Tl 0.14019 0.27886 0.95992 1.00000
  Tl2 Tl 0.85981 0.72114 0.04008 1.00000
  Tl3 Tl 0.85981 0.72114 0.45992 1.00000
  Tl4 Tl 0.14019 0.27886 0.54008 1.00000
  Fe1 Fe 0.27994 0.56028 0.25000 1.00000
  Fe2 Fe 0.72006 0.43972 0.75000 1.00000
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