Navigation

HEAS Data Platform · Materials Science Database

NdZr2Pt9

Alexandria ALEX

Alex-ID: agm005844540 · Space group: P4/mmm (#123)

Basic Information

Formula
NdZr2Pt9
Alex-ID
agm005844540
Elements
3
Sites
12
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
207.24
ų
Cell a
4.1036
Å
Cell b
4.1036
Å
Cell c
12.3067
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdZr2Pt9
Nd
1.00 · 8.3%
Zr
2.00 · 16.7%
Pt
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0113
eV/atom
Formation energy
-0.9558
eV/atom
Corrected total energy
-88.1305
eV
Raw total energy
-88.1305
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6984
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_10_spg123

Decomposition

NdPt3 ZrPt3

Computed at

2023-07-24 15:41:33.227344

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: agm005844540).

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 agm005844540
data_agm005844540
_cell_length_a     4.10357
_cell_length_b     4.10357
_cell_length_c     12.30675
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       207.23656
_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
  Zr1 Zr 0.00000 0.00000 0.33549 1.00000
  Zr2 Zr 0.00000 0.00000 0.66451 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  Pt2 Pt 0.50000 0.50000 0.33898 1.00000
  Pt3 Pt 0.50000 0.50000 0.66102 1.00000
  Pt4 Pt 0.50000 0.00000 0.17829 1.00000
  Pt5 Pt 0.50000 0.00000 0.50000 1.00000
  Pt6 Pt 0.50000 0.00000 0.82171 1.00000
  Pt7 Pt 0.00000 0.50000 0.17829 1.00000
  Pt8 Pt 0.00000 0.50000 0.50000 1.00000
  Pt9 Pt 0.00000 0.50000 0.82171 1.00000
Get direct link