Navigation

HEAS Data Platform · Materials Science Database

Ac2Sc(TeO)2

Alexandria ALEX

Alex-ID: agm004540445 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ac2Sc(TeO)2
Alex-ID
agm004540445
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
164.74
ų
Cell a
4.3837
Å
Cell b
4.3837
Å
Cell c
9.1159
Å
α angle
103.91
°
β angle
103.91
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Sc(TeO)2
Ac
2.00 · 28.6%
Sc
1.00 · 14.3%
Te
2.00 · 28.6%
O
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2058
eV/atom
Formation energy
-2.5081
eV/atom
Corrected total energy
-48.3051
eV
Raw total energy
-46.9005
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0160
eV
DOS at Fermi level
4.2586
Total magnetisation
0.5569
μB

Additional Information

Prototype ID

AB2C2D2_1_spg139

Decomposition

Ac2Te3 AcTe Ac2TeO2 Sc2O3

Computed at

2022-06-22 23:35:02.655620

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: agm004540445).

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 agm004540445
data_agm004540445
_cell_length_a     4.38375
_cell_length_b     4.38375
_cell_length_c     9.11590
_cell_angle_alpha  103.91281
_cell_angle_beta   103.91281
_cell_angle_gamma  90.00000
_cell_volume       164.74355
_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 0.39087 0.39087 0.78174 1.00000
  Ac2 Ac 0.60913 0.60913 0.21826 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.17879 0.17879 0.35759 1.00000
  Te2 Te 0.82121 0.82121 0.64241 1.00000
  O1 O 0.00000 0.50000 0.00000 1.00000
  O2 O 0.50000 0.00000 0.00000 1.00000
Get direct link