Navigation

HEAS Data Platform · Materials Science Database

AcSmPt

Alexandria ALEX

Alex-ID: agm005651730 · Space group: P2_1/c (#14)

Basic Information

Formula
AcSmPt
Alex-ID
agm005651730
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
420.23
ų
Cell a
7.2881
Å
Cell b
6.9667
Å
Cell c
8.2918
Å
α angle
93.50
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcSmPt
Ac
4.00 · 33.3%
Sm
4.00 · 33.3%
Pt
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0963
eV/atom
Formation energy
-0.7311
eV/atom
Corrected total energy
-68.4536
eV
Raw total energy
-68.4536
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0111
eV
DOS at Fermi level
12.6230
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_10965_spg14

Decomposition

Ac7Pt3 Ac3Pt2 Sm2Pt

Computed at

2023-06-18 11:45:05.913902

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: agm005651730).

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 agm005651730
data_agm005651730
_cell_length_a     7.28811
_cell_length_b     6.96671
_cell_length_c     8.29181
_cell_angle_alpha  93.49592
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       420.22631
_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 0.41464 0.23933 0.88404 1.00000
  Ac2 Ac 0.58536 0.76067 0.11596 1.00000
  Ac3 Ac 0.91464 0.26067 0.61596 1.00000
  Ac4 Ac 0.08536 0.73933 0.38404 1.00000
  Sm1 Sm 0.92324 0.24797 0.11290 1.00000
  Sm2 Sm 0.57676 0.74797 0.61290 1.00000
  Sm3 Sm 0.07676 0.75203 0.88710 1.00000
  Sm4 Sm 0.42324 0.25203 0.38710 1.00000
  Pt1 Pt 0.25970 0.50612 0.64026 1.00000
  Pt2 Pt 0.74030 0.49388 0.35974 1.00000
  Pt3 Pt 0.24030 0.00612 0.14026 1.00000
  Pt4 Pt 0.75970 0.99388 0.85974 1.00000
Get direct link