Navigation

HEAS Data Platform · Materials Science Database

Ac2NdYTe5

Alexandria ALEX

Alex-ID: agm005173283 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Ac2NdYTe5
Alex-ID
agm005173283
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
378.26
ų
Cell a
5.6885
Å
Cell b
5.6885
Å
Cell c
11.6895
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2NdYTe5
Ac
2.00 · 22.2%
Nd
1.00 · 11.1%
Y
1.00 · 11.1%
Te
5.00 · 55.6%

Energy & Stability

Energy above hull
0.6040
eV/atom
Formation energy
-0.9132
eV/atom
Corrected total energy
-43.3796
eV
Raw total energy
-43.3796
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
6.7313
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

ABC2D5_388_spg123

Decomposition

Ac2Te3 NdYTe2

Computed at

2023-01-19 22:00:41.592783

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: agm005173283).

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 agm005173283
data_agm005173283
_cell_length_a     5.68851
_cell_length_b     5.68851
_cell_length_c     11.68951
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       378.26199
_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 0.50000 0.30690 1.00000
  Ac2 Ac 0.50000 0.50000 0.69310 1.00000
  Nd1 Nd 0.00000 0.00000 0.50000 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.00000 0.50000 0.50000 1.00000
  Te2 Te 0.50000 0.00000 0.50000 1.00000
  Te3 Te 0.00000 0.00000 0.75855 1.00000
  Te4 Te 0.00000 0.00000 0.24145 1.00000
  Te5 Te 0.50000 0.50000 0.00000 1.00000
Get direct link