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Ce3NdPt4

Alexandria ALEX

Alex-ID: agm017602450 · Space group: Pmm2 (#25)

Basic Information

Formula
Ce3NdPt4
Alex-ID
agm017602450
Elements
3
Sites
8
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
189.97
ų
Cell a
3.8519
Å
Cell b
4.4588
Å
Cell c
11.0612
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3NdPt4
Ce
3.00 · 37.5%
Nd
1.00 · 12.5%
Pt
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0031
eV/atom
Formation energy
-1.0830
eV/atom
Corrected total energy
-55.5904
eV
Raw total energy
-55.5904
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
16.8719
Total magnetisation
1.7098
μB

Additional Information

Prototype ID

AB3C4_210_spg12

Decomposition

NdPt CePt

Computed at

2024-12-05 00:41:59

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: agm017602450).

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 agm017602450
data_agm017602450
_cell_length_a     3.85189
_cell_length_b     4.45876
_cell_length_c     11.06124
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       189.97331
_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
  Ce1 Ce 0.00000 0.50000 0.86365 1.00000
  Ce2 Ce 0.00000 0.00000 0.13669 1.00000
  Ce3 Ce 0.50000 0.00000 0.63407 1.00000
  Nd1 Nd 0.50000 0.50000 0.36152 1.00000
  Pt1 Pt 0.50000 0.50000 0.09012 1.00000
  Pt2 Pt 0.00000 0.50000 0.59886 1.00000
  Pt3 Pt 0.00000 0.00000 0.41100 1.00000
  Pt4 Pt 0.50000 0.00000 0.90408 1.00000
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