Navigation

HEAS Data Platform · Materials Science Database

Ac4PtSe3

Alexandria ALEX

Alex-ID: agm006010276 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Ac4PtSe3
Alex-ID
agm006010276
Elements
3
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
256.27
ų
Cell a
4.3748
Å
Cell b
7.8759
Å
Cell c
7.8759
Å
α angle
109.20
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4PtSe3
Ac
4.00 · 50.0%
Se
3.00 · 37.5%
Pt
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0142
eV/atom
Formation energy
-1.6733
eV/atom
Corrected total energy
-46.3803
eV
Raw total energy
-46.3803
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
5.7902
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_12_spg65

Decomposition

Ac6PtSe5 AcPt

Computed at

2023-10-05 10:13:35.699506

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: agm006010276).

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 agm006010276
data_agm006010276
_cell_length_a     4.37481
_cell_length_b     7.87588
_cell_length_c     7.87588
_cell_angle_alpha  109.20312
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       256.26777
_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 0.23095 0.23095 1.00000
  Ac2 Ac 0.50000 0.75161 0.24839 1.00000
  Ac3 Ac 0.00000 0.76905 0.76905 1.00000
  Ac4 Ac 0.50000 0.24839 0.75161 1.00000
  Se1 Se 0.00000 0.00000 0.50000 1.00000
  Se2 Se 0.50000 0.50000 0.50000 1.00000
  Se3 Se 0.00000 0.50000 0.00000 1.00000
  Pt1 Pt 0.50000 0.00000 0.00000 1.00000
Get direct link