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Ac6Te2Pt3

Alexandria ALEX

Alex-ID: agm005599367 · Space group: C2/m (#12)

Basic Information

Formula
Ac6Te2Pt3
Alex-ID
agm005599367
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
414.37
ų
Cell a
7.6998
Å
Cell b
7.7144
Å
Cell c
8.4548
Å
α angle
81.22
°
β angle
72.20
°
γ angle
60.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6Te2Pt3
Ac
6.00 · 54.5%
Te
2.00 · 18.2%
Pt
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0318
eV/atom
Formation energy
-1.1743
eV/atom
Corrected total energy
-62.1152
eV
Raw total energy
-62.1152
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0526
eV
DOS at Fermi level
6.7908
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3C6_239_spg12

Decomposition

Ac4Pt3 Ac5Te4Pt Ac3Pt2

Computed at

2023-06-13 00:20:19.270336

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: agm005599367).

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 agm005599367
data_agm005599367
_cell_length_a     7.69976
_cell_length_b     7.71437
_cell_length_c     8.45484
_cell_angle_alpha  81.22493
_cell_angle_beta   72.20028
_cell_angle_gamma  60.06265
_cell_volume       414.36623
_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 0.40304 0.66621 0.79178 1.00000
  Ac2 Ac 0.73701 1.00000 0.79256 1.00000
  Ac3 Ac 0.06925 0.33379 0.79178 1.00000
  Ac4 Ac 0.26299 0.00000 0.20744 1.00000
  Ac5 Ac 0.59696 0.33379 0.20822 1.00000
  Ac6 Ac 0.93075 0.66621 0.20822 1.00000
  Te1 Te 0.16649 0.66702 0.50000 1.00000
  Te2 Te 0.83351 0.33298 0.50000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.33105 0.33789 1.00000 1.00000
  Pt3 Pt 0.66895 0.66211 0.00000 1.00000
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