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NdTiGaPt2

Alexandria ALEX

Alex-ID: agm005017385 · Space group: I-4m2 (#119)

Basic Information

Formula
NdTiGaPt2
Alex-ID
agm005017385
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
99.11
ų
Cell a
4.0936
Å
Cell b
4.0936
Å
Cell c
6.5846
Å
α angle
108.11
°
β angle
108.11
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdTiGaPt2
Nd
1.00 · 20.0%
Ti
1.00 · 20.0%
Ga
1.00 · 20.0%
Pt
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0386
eV/atom
Formation energy
-0.9379
eV/atom
Corrected total energy
-32.5623
eV
Raw total energy
-32.5623
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0393
eV
DOS at Fermi level
4.6968
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABCD2_1563_spg119

Decomposition

TiPt NdGaPt

Computed at

2022-07-05 04:43:46.733477

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: agm005017385).

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 agm005017385
data_agm005017385
_cell_length_a     4.09361
_cell_length_b     4.09361
_cell_length_c     6.58455
_cell_angle_alpha  108.11043
_cell_angle_beta   108.11043
_cell_angle_gamma  90.00000
_cell_volume       99.10764
_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 0.00000 0.00000 1.00000
  Ti1 Ti 0.25000 0.75000 0.50000 1.00000
  Ga1 Ga 0.75000 0.25000 0.50000 1.00000
  Pt1 Pt 0.61335 0.61335 0.22670 1.00000
  Pt2 Pt 0.38665 0.38665 0.77330 1.00000
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