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Ac2NdPt3

Alexandria ALEX

Alex-ID: agm005642416 · Space group: I4/mmm (#139)

Basic Information

Formula
Ac2NdPt3
Alex-ID
agm005642416
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
172.19
ų
Cell a
4.3296
Å
Cell b
4.3296
Å
Cell c
9.6821
Å
α angle
102.91
°
β angle
102.91
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2NdPt3
Ac
2.00 · 33.3%
Nd
1.00 · 16.7%
Pt
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0480
eV/atom
Formation energy
-1.0969
eV/atom
Corrected total energy
-37.8349
eV
Raw total energy
-37.8349
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7521
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_103_spg139

Decomposition

NdPt AcPt

Computed at

2023-08-23 02:58:44.994806

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: agm005642416).

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 agm005642416
data_agm005642416
_cell_length_a     4.32958
_cell_length_b     4.32957
_cell_length_c     9.68208
_cell_angle_alpha  102.91194
_cell_angle_beta   102.91319
_cell_angle_gamma  90.03331
_cell_volume       172.18593
_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
  Ac1 Ac 0.09965 0.10074 0.20451 1.00000
  Ac2 Ac 0.76909 0.77020 0.54341 1.00000
  Nd1 Nd 0.43395 0.43613 0.87396 1.00000
  Pt1 Pt 0.93395 0.93611 0.87396 1.00000
  Pt2 Pt 0.27055 0.27167 0.54635 1.00000
  Pt3 Pt 0.59816 0.59927 0.20157 1.00000
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