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HEAS Data Platform · Materials Science Database

NaTm4Tl7

Alexandria ALEX

Alex-ID: agm003667775 · Space group: C2/m (#12)

Basic Information

Formula
NaTm4Tl7
Alex-ID
agm003667775
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
352.22
ų
Cell a
5.4408
Å
Cell b
9.6317
Å
Cell c
7.5274
Å
α angle
81.11
°
β angle
68.81
°
γ angle
73.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaTm4Tl7
Na
1.00 · 8.3%
Tm
4.00 · 33.3%
Tl
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1526
eV/atom
Formation energy
-0.0806
eV/atom
Corrected total energy
-36.7367
eV
Raw total energy
-36.7367
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0545
eV
DOS at Fermi level
5.0073
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_87_spg12

Decomposition

NaTmTl2 TmTl TmTl3

Computed at

2022-04-20 11:45:36.266304

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: agm003667775).

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 agm003667775
data_agm003667775
_cell_length_a     5.44075
_cell_length_b     9.63174
_cell_length_c     7.52741
_cell_angle_alpha  81.11264
_cell_angle_beta   68.81406
_cell_angle_gamma  73.59420
_cell_volume       352.22348
_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 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.58010 0.21516 0.62463 1.00000
  Tm2 Tm 0.41990 0.78484 0.37537 1.00000
  Tm3 Tm 0.71180 0.66471 0.91169 1.00000
  Tm4 Tm 0.28820 0.33529 0.08831 1.00000
  Tl1 Tl 0.77834 0.88582 0.55749 1.00000
  Tl2 Tl 0.22166 0.11418 0.44251 1.00000
  Tl3 Tl 0.07517 0.67907 0.17059 1.00000
  Tl4 Tl 0.92483 0.32093 0.82941 1.00000
  Tl5 Tl 0.36445 0.55620 0.71490 1.00000
  Tl6 Tl 0.50000 0.00000 0.00000 1.00000
  Tl7 Tl 0.63555 0.44380 0.28510 1.00000
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