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NaAcTl3

Alexandria ALEX

Alex-ID: agm005773872 · Space group: P2_1/m (#11)

Basic Information

Formula
NaAcTl3
Alex-ID
agm005773872
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
323.60
ų
Cell a
5.6530
Å
Cell b
6.7240
Å
Cell c
8.9807
Å
α angle
90.00
°
β angle
108.57
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaAcTl3
Na
2.00 · 20.0%
Ac
2.00 · 20.0%
Tl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1349
eV/atom
Formation energy
-0.1298
eV/atom
Corrected total energy
-26.3504
eV
Raw total energy
-26.3504
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0284
eV
DOS at Fermi level
5.5914
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4849_spg11

Decomposition

NaAcTl2 Na2Tl AcTl3

Computed at

2023-07-04 20:40:50.823320

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: agm005773872).

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 agm005773872
data_agm005773872
_cell_length_a     5.65301
_cell_length_b     6.72403
_cell_length_c     8.98070
_cell_angle_alpha  90.00001
_cell_angle_beta   108.56507
_cell_angle_gamma  90.00000
_cell_volume       323.60183
_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 0.08213 0.75000 0.17099 1.00000
  Na2 Na 0.91787 0.25000 0.82901 1.00000
  Ac1 Ac 0.70110 0.25000 0.39910 1.00000
  Ac2 Ac 0.29890 0.75000 0.60090 1.00000
  Tl1 Tl 0.90330 0.75000 0.80801 1.00000
  Tl2 Tl 0.50000 0.50000 0.00000 1.00000
  Tl3 Tl 0.50000 0.00000 0.00000 1.00000
  Tl4 Tl 0.09670 0.25000 0.19199 1.00000
  Tl5 Tl 0.32582 0.25000 0.64453 1.00000
  Tl6 Tl 0.67418 0.75000 0.35547 1.00000
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