Navigation

HEAS Data Platform · Materials Science Database

Ac2ScCdTe5

Alexandria ALEX

Alex-ID: agm005154756 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Ac2ScCdTe5
Alex-ID
agm005154756
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
594.78
ų
Cell a
4.4802
Å
Cell b
10.0403
Å
Cell c
13.5643
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2ScCdTe5
Ac
4.00 · 22.2%
Sc
2.00 · 11.1%
Cd
2.00 · 11.1%
Te
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0838
eV/atom
Formation energy
-1.2111
eV/atom
Corrected total energy
-84.1604
eV
Raw total energy
-84.1604
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
7.1795
Total magnetisation
0.0133
μB

Additional Information

Prototype ID

ABC2D5_211_spg36

Decomposition

AcScTe3 Ac2Te3 Cd CdTe

Computed at

2023-01-19 13:53:57.730486

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: agm005154756).

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 agm005154756
data_agm005154756
_cell_length_a     4.48020
_cell_length_b     10.04034
_cell_length_c     13.56435
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.89176
_cell_volume       594.78138
_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 0.86619 0.73239 0.80691 1.00000
  Ac2 Ac 0.11762 0.23524 0.68777 1.00000
  Ac3 Ac 0.13381 0.26761 0.30691 1.00000
  Ac4 Ac 0.88238 0.76476 0.18777 1.00000
  Sc1 Sc 0.80044 0.60088 0.51358 1.00000
  Sc2 Sc 0.19956 0.39912 0.01358 1.00000
  Cd1 Cd 0.55915 0.11830 0.95340 1.00000
  Cd2 Cd 0.44085 0.88170 0.45340 1.00000
  Te1 Te 0.35200 0.70400 0.00127 1.00000
  Te2 Te 0.69441 0.38881 0.85760 1.00000
  Te3 Te 0.49609 0.99218 0.77159 1.00000
  Te4 Te 0.28741 0.57482 0.65940 1.00000
  Te5 Te 0.94905 0.89810 0.57247 1.00000
  Te6 Te 0.64800 0.29600 0.50127 1.00000
  Te7 Te 0.30559 0.61119 0.35760 1.00000
  Te8 Te 0.50391 0.00782 0.27159 1.00000
  Te9 Te 0.71259 0.42518 0.15940 1.00000
  Te10 Te 0.05095 0.10190 0.07247 1.00000
Get direct link