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AcNdSnPt

Alexandria ALEX

Alex-ID: agm005209170 · Space group: P4/nmm (#129)

Basic Information

Formula
AcNdSnPt
Alex-ID
agm005209170
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
258.37
ų
Cell a
4.9236
Å
Cell b
4.9236
Å
Cell c
10.6577
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcNdSnPt
Ac
2.00 · 25.0%
Nd
2.00 · 25.0%
Sn
2.00 · 25.0%
Pt
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3054
eV/atom
Formation energy
-0.6624
eV/atom
Corrected total energy
-43.2425
eV
Raw total energy
-43.2425
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1528
eV
DOS at Fermi level
6.1148
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_1438_spg59

Decomposition

AcPt NdSn

Computed at

2022-07-10 18:38:06.871514

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: agm005209170).

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 agm005209170
data_agm005209170
_cell_length_a     4.92363
_cell_length_b     4.92363
_cell_length_c     10.65775
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       258.36607
_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 0.00000 0.50000 0.80199 1.00000
  Ac2 Ac 0.50000 0.00000 0.19801 1.00000
  Nd1 Nd 0.00000 0.00000 0.50000 1.00000
  Nd2 Nd 0.50000 0.50000 0.50000 1.00000
  Sn1 Sn 0.50000 0.00000 0.89536 1.00000
  Sn2 Sn 0.00000 0.50000 0.10464 1.00000
  Pt1 Pt 0.00000 0.50000 0.34951 1.00000
  Pt2 Pt 0.50000 0.00000 0.65049 1.00000
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