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AcYTe3

Alexandria ALEX

Alex-ID: agm014658124 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
AcYTe3
Alex-ID
agm014658124
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
728.55
ų
Cell a
7.5847
Å
Cell b
8.5020
Å
Cell c
11.2979
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcYTe3
Ac
4.00 · 20.0%
Y
4.00 · 20.0%
Te
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0089
eV/atom
Formation energy
-1.5169
eV/atom
Corrected total energy
-110.3239
eV
Raw total energy
-110.3239
eV

Electronic Structure

Indirect band gap
1.3059
eV
Direct band gap
1.3059
eV
DOS at Fermi level
-0.0003
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_1188_spg62

Decomposition

Ac2Te3 Y2Te3

Computed at

2024-10-15 18:52:19.762549

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: agm014658124).

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 agm014658124
data_agm014658124
_cell_length_a     7.58472
_cell_length_b     8.50195
_cell_length_c     11.29794
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       728.54706
_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 0.95209 0.11221 0.25000 1.00000
  Ac2 Ac 0.45209 0.38779 0.75000 1.00000
  Ac3 Ac 0.04791 0.88779 0.75000 1.00000
  Ac4 Ac 0.54791 0.61221 0.25000 1.00000
  Y1 Y 0.00000 0.50000 0.00000 1.00000
  Y2 Y 0.50000 0.00000 0.50000 1.00000
  Y3 Y 0.50000 0.00000 0.00000 1.00000
  Y4 Y 0.00000 0.50000 0.50000 1.00000
  Te1 Te 0.33380 0.68105 0.93481 1.00000
  Te2 Te 0.83380 0.81895 0.43481 1.00000
  Te3 Te 0.83380 0.81895 0.06519 1.00000
  Te4 Te 0.66620 0.31895 0.43481 1.00000
  Te5 Te 0.66620 0.31895 0.06519 1.00000
  Te6 Te 0.16620 0.18105 0.56519 1.00000
  Te7 Te 0.16620 0.18105 0.93481 1.00000
  Te8 Te 0.33380 0.68105 0.56519 1.00000
  Te9 Te 0.35818 0.96222 0.25000 1.00000
  Te10 Te 0.85818 0.53778 0.75000 1.00000
  Te11 Te 0.64182 0.03778 0.75000 1.00000
  Te12 Te 0.14182 0.46222 0.25000 1.00000
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