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Ac(Y3Te4)2

Alexandria ALEX

Alex-ID: agm003699861 · Space group: R-3 (#148)

Basic Information

Formula
Ac(Y3Te4)2
Alex-ID
agm003699861
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
495.89
ų
Cell a
8.1221
Å
Cell b
8.1221
Å
Cell c
8.1221
Å
α angle
76.21
°
β angle
76.21
°
γ angle
76.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(Y3Te4)2
Ac
1.00 · 6.7%
Y
6.00 · 40.0%
Te
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1894
eV/atom
Formation energy
-1.2299
eV/atom
Corrected total energy
-86.4681
eV
Raw total energy
-86.4681
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.2495
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB6C8_38_spg148

Decomposition

Y5Te6 YTe AcTe

Computed at

2022-04-13 15:30:40.140560

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: agm003699861).

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 agm003699861
data_agm003699861
_cell_length_a     8.12205
_cell_length_b     8.12205
_cell_length_c     8.12205
_cell_angle_alpha  76.20769
_cell_angle_beta   76.20769
_cell_angle_gamma  76.20769
_cell_volume       495.88911
_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 0.00000 0.00000 1.00000
  Y1 Y 0.55795 0.37467 0.84112 1.00000
  Y2 Y 0.37467 0.84112 0.55795 1.00000
  Y3 Y 0.84112 0.55795 0.37467 1.00000
  Y4 Y 0.44205 0.62533 0.15888 1.00000
  Y5 Y 0.62533 0.15888 0.44205 1.00000
  Y6 Y 0.15888 0.44205 0.62533 1.00000
  Te1 Te 0.70985 0.70985 0.70985 1.00000
  Te2 Te 0.29015 0.29015 0.29015 1.00000
  Te3 Te 0.62711 0.89504 0.20440 1.00000
  Te4 Te 0.89504 0.20440 0.62711 1.00000
  Te5 Te 0.20440 0.62711 0.89504 1.00000
  Te6 Te 0.37289 0.10496 0.79560 1.00000
  Te7 Te 0.10496 0.79560 0.37289 1.00000
  Te8 Te 0.79560 0.37289 0.10496 1.00000
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