Navigation

HEAS Data Platform · Materials Science Database

Ac(ThPt2)2

Alexandria ALEX

Alex-ID: agm014514746 · Space group: Immm (#71)

Basic Information

Formula
Ac(ThPt2)2
Alex-ID
agm014514746
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
173.32
ų
Cell a
10.3148
Å
Cell b
10.3148
Å
Cell c
10.3148
Å
α angle
157.52
°
β angle
155.58
°
γ angle
33.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(ThPt2)2
Ac
1.00 · 14.3%
Th
2.00 · 28.6%
Pt
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.2205
eV/atom
Corrected total energy
-51.8487
eV
Raw total energy
-51.8487
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1411
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_169_spg71

Decomposition

Ac(ThPt2)2

Computed at

2024-11-08 18:27:30.163031

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: agm014514746).

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 agm014514746
data_agm014514746
_cell_length_a     10.31480
_cell_length_b     10.31480
_cell_length_c     10.31480
_cell_angle_alpha  157.51557
_cell_angle_beta   155.58466
_cell_angle_gamma  33.43031
_cell_volume       173.32110
_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 0.50000 0.00000 0.50000 1.00000
  Th1 Th 0.18155 0.18155 0.00000 1.00000
  Th2 Th 0.81845 0.81845 0.00000 1.00000
  Pt1 Pt 0.33232 0.33232 0.00000 1.00000
  Pt2 Pt 0.66768 0.66768 0.00000 1.00000
  Pt3 Pt 0.93062 0.43062 0.50000 1.00000
  Pt4 Pt 0.06938 0.56938 0.50000 1.00000
Get direct link