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Nd13Tl2

Alexandria ALEX

Alex-ID: agm003286013 · Space group: P-1 (#2)

Basic Information

Formula
Nd13Tl2
Alex-ID
agm003286013
Elements
2
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
509.96
ų
Cell a
7.0635
Å
Cell b
8.7718
Å
Cell c
9.1813
Å
α angle
113.55
°
β angle
78.19
°
γ angle
96.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd13Tl2
Nd
13.00 · 86.7%
Tl
2.00 · 13.3%

Energy & Stability

Energy above hull
0.0459
eV/atom
Formation energy
-0.0661
eV/atom
Corrected total energy
-67.7655
eV
Raw total energy
-67.7655
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.8715
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

A2B13_9_spg2

Decomposition

Nd5Tl3 Nd

Computed at

2022-01-14 16:12:36.490258

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: agm003286013).

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 agm003286013
data_agm003286013
_cell_length_a     7.06352
_cell_length_b     8.77182
_cell_length_c     9.18134
_cell_angle_alpha  113.54701
_cell_angle_beta   78.18806
_cell_angle_gamma  96.98382
_cell_volume       509.96057
_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
  Nd1 Nd 0.68912 0.65538 0.02965 1.00000
  Nd2 Nd 0.31088 0.34462 0.97035 1.00000
  Nd3 Nd 0.00000 0.00000 0.00000 1.00000
  Nd4 Nd 0.26479 0.06498 0.58892 1.00000
  Nd5 Nd 0.73521 0.93502 0.41108 1.00000
  Nd6 Nd 0.12295 0.52477 0.73457 1.00000
  Nd7 Nd 0.87705 0.47523 0.26543 1.00000
  Nd8 Nd 0.36418 0.58671 0.38997 1.00000
  Nd9 Nd 0.63582 0.41329 0.61003 1.00000
  Nd10 Nd 0.49648 0.86101 0.79550 1.00000
  Nd11 Nd 0.50352 0.13899 0.20450 1.00000
  Nd12 Nd 0.80173 0.23215 0.84802 1.00000
  Nd13 Nd 0.19827 0.76785 0.15198 1.00000
  Tl1 Tl 0.94263 0.77574 0.61576 1.00000
  Tl2 Tl 0.05737 0.22426 0.38424 1.00000
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