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Nb3(GaPt)4

Alexandria ALEX

Alex-ID: agm009744585 · Space group: Immm (#71)

Basic Information

Formula
Nb3(GaPt)4
Alex-ID
agm009744585
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
177.20
ų
Cell a
14.1534
Å
Cell b
14.1534
Å
Cell c
14.1534
Å
α angle
168.38
°
β angle
161.92
°
γ angle
21.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb3(GaPt)4
Nb
3.00 · 27.3%
Ga
4.00 · 36.4%
Pt
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1285
eV/atom
Formation energy
-0.4788
eV/atom
Corrected total energy
-71.9457
eV
Raw total energy
-71.9457
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2144
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A3B4C4_137_spg12

Decomposition

Nb2GaPt3 Ga2Pt NbGaPt

Computed at

2024-04-17 17:43:56.390069

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: agm009744585).

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 agm009744585
data_agm009744585
_cell_length_a     14.15345
_cell_length_b     14.15345
_cell_length_c     14.15345
_cell_angle_alpha  168.38014
_cell_angle_beta   161.92051
_cell_angle_gamma  21.54454
_cell_volume       177.19828
_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
  Nb1 Nb 0.63698 0.63698 0.00000 1.00000
  Nb2 Nb 0.36302 0.36302 0.00000 1.00000
  Nb3 Nb 0.00000 0.50000 0.50000 1.00000
  Ga1 Ga 0.18609 0.18609 0.00000 1.00000
  Ga2 Ga 0.54577 0.04577 0.50000 1.00000
  Ga3 Ga 0.45423 0.95423 0.50000 1.00000
  Ga4 Ga 0.81391 0.81391 0.00000 1.00000
  Pt1 Pt 0.72644 0.22644 0.50000 1.00000
  Pt2 Pt 0.90619 0.90619 0.00000 1.00000
  Pt3 Pt 0.09381 0.09381 0.00000 1.00000
  Pt4 Pt 0.27356 0.77356 0.50000 1.00000
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