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Ac2YTe4

Alexandria ALEX

Alex-ID: agm005876367 · Space group: C2/m (#12)

Basic Information

Formula
Ac2YTe4
Alex-ID
agm005876367
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
259.74
ų
Cell a
4.4020
Å
Cell b
7.7443
Å
Cell c
8.6054
Å
α angle
69.71
°
β angle
75.18
°
γ angle
73.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2YTe4
Ac
2.00 · 28.6%
Y
1.00 · 14.3%
Te
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0398
eV/atom
Formation energy
-1.4997
eV/atom
Corrected total energy
-37.7442
eV
Raw total energy
-37.7442
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.2893
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1034_spg12

Decomposition

Ac2Te3 Y5Te6 AcTe

Computed at

2023-10-16 12:37:04

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: agm005876367).

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 agm005876367
data_agm005876367
_cell_length_a     4.40195
_cell_length_b     7.74435
_cell_length_c     8.60542
_cell_angle_alpha  69.70696
_cell_angle_beta   75.18098
_cell_angle_gamma  73.48872
_cell_volume       259.74394
_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 0.35685 0.58630 0.70000 1.00000
  Ac2 Ac 0.64315 0.41370 0.30000 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.06033 0.24911 0.63023 1.00000
  Te2 Te 0.93967 0.75089 0.36977 1.00000
  Te3 Te 0.33566 0.24948 0.07921 1.00000
  Te4 Te 0.66434 0.75052 0.92079 1.00000
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