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Ac2Nd3Pt4

Alexandria ALEX

Alex-ID: agm005678313 · Space group: P2_1/c (#14)

Basic Information

Formula
Ac2Nd3Pt4
Alex-ID
agm005678313
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
490.16
ų
Cell a
8.3118
Å
Cell b
7.8537
Å
Cell c
7.9181
Å
α angle
90.00
°
β angle
90.00
°
γ angle
108.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Nd3Pt4
Ac
4.00 · 22.2%
Nd
6.00 · 33.3%
Pt
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0037
eV/atom
Formation energy
-1.0356
eV/atom
Corrected total energy
-112.4129
eV
Raw total energy
-112.4129
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.8319
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_99_spg14

Decomposition

Nd5Pt3 Ac4Pt3 NdPt

Computed at

2023-06-27 12:23:38.883117

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: agm005678313).

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 agm005678313
data_agm005678313
_cell_length_a     8.31175
_cell_length_b     7.85373
_cell_length_c     7.91810
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  108.50454
_cell_volume       490.15616
_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 0.59283 0.20163 0.32318 1.00000
  Ac2 Ac 0.90717 0.79837 0.82318 1.00000
  Ac3 Ac 0.40717 0.79837 0.67682 1.00000
  Ac4 Ac 0.09283 0.20163 0.17682 1.00000
  Nd1 Nd 0.00000 0.50000 0.50000 1.00000
  Nd2 Nd 0.50000 0.50000 0.00000 1.00000
  Nd3 Nd 0.75066 0.24488 0.83547 1.00000
  Nd4 Nd 0.74934 0.75512 0.33547 1.00000
  Nd5 Nd 0.24934 0.75512 0.16453 1.00000
  Nd6 Nd 0.25066 0.24488 0.66453 1.00000
  Pt1 Pt 0.87384 0.09542 0.53592 1.00000
  Pt2 Pt 0.62616 0.90458 0.03592 1.00000
  Pt3 Pt 0.12616 0.90458 0.46408 1.00000
  Pt4 Pt 0.37384 0.09542 0.96408 1.00000
  Pt5 Pt 0.87643 0.49937 0.13193 1.00000
  Pt6 Pt 0.62357 0.50063 0.63193 1.00000
  Pt7 Pt 0.12357 0.50063 0.86807 1.00000
  Pt8 Pt 0.37643 0.49937 0.36807 1.00000
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