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Nd(Th3Pt4)2

Alexandria ALEX

Alex-ID: agm072148282 · Space group: P-1 (#2)

Basic Information

Formula
Nd(Th3Pt4)2
Alex-ID
agm072148282
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
369.94
ų
Cell a
5.9151
Å
Cell b
7.6311
Å
Cell c
8.9138
Å
α angle
112.08
°
β angle
96.23
°
γ angle
90.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd(Th3Pt4)2
Nd
1.00 · 6.7%
Th
6.00 · 40.0%
Pt
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1147
eV/atom
Formation energy
-1.0842
eV/atom
Corrected total energy
-114.2742
eV
Raw total energy
-114.2742
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.4124
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_242_spg2

Decomposition

Th3Pt5 NdThPt2 ThPt

Computed at

2024-10-06 21:06:06.065555

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: agm072148282).

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 agm072148282
data_agm072148282
_cell_length_a     5.91514
_cell_length_b     7.63112
_cell_length_c     8.91376
_cell_angle_alpha  112.07700
_cell_angle_beta   96.23483
_cell_angle_gamma  90.94144
_cell_volume       369.93674
_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 0.00000 0.50000 0.50000 1.00000
  Th1 Th 0.82115 0.28149 0.85072 1.00000
  Th2 Th 0.71498 0.00982 0.36778 1.00000
  Th3 Th 0.36882 0.24661 0.12594 1.00000
  Th4 Th 0.17885 0.71851 0.14928 1.00000
  Th5 Th 0.28502 0.99018 0.63222 1.00000
  Th6 Th 0.63118 0.75339 0.87406 1.00000
  Pt1 Pt 0.84308 0.13981 0.11740 1.00000
  Pt2 Pt 0.15692 0.86019 0.88260 1.00000
  Pt3 Pt 0.20609 0.11080 0.36667 1.00000
  Pt4 Pt 0.55534 0.37609 0.58956 1.00000
  Pt5 Pt 0.69920 0.60559 0.13899 1.00000
  Pt6 Pt 0.79391 0.88920 0.63333 1.00000
  Pt7 Pt 0.44466 0.62391 0.41044 1.00000
  Pt8 Pt 0.30080 0.39441 0.86101 1.00000
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