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Nd6TlPt

Alexandria ALEX

Alex-ID: agm003763545 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Nd6TlPt
Alex-ID
agm003763545
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
275.74
ų
Cell a
6.6378
Å
Cell b
6.6378
Å
Cell c
6.8132
Å
α angle
101.11
°
β angle
101.11
°
γ angle
104.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6TlPt
Nd
6.00 · 75.0%
Tl
1.00 · 12.5%
Pt
1.00 · 12.5%

Energy & Stability

Energy above hull
0.2370
eV/atom
Formation energy
-0.1719
eV/atom
Corrected total energy
-38.4635
eV
Raw total energy
-38.4635
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.9571
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_198_spg166

Decomposition

Nd5Tl3 Nd7Pt3 Nd

Computed at

2022-04-20 04:46:52.077696

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: agm003763545).

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 agm003763545
data_agm003763545
_cell_length_a     6.63778
_cell_length_b     6.63778
_cell_length_c     6.81325
_cell_angle_alpha  101.10702
_cell_angle_beta   101.10702
_cell_angle_gamma  104.58273
_cell_volume       275.73614
_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 0.22432 0.22432 0.67269 1.00000
  Nd2 Nd 0.59641 0.19776 0.20852 1.00000
  Nd3 Nd 0.77568 0.77568 0.32731 1.00000
  Nd4 Nd 0.80224 0.40359 0.79148 1.00000
  Nd5 Nd 0.40359 0.80224 0.79148 1.00000
  Nd6 Nd 0.19776 0.59641 0.20852 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.50000 0.50000 0.50000 1.00000
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