Navigation

HEAS Data Platform · Materials Science Database

Ac2AgSnTe5

Alexandria ALEX

Alex-ID: agm005155451 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Ac2AgSnTe5
Alex-ID
agm005155451
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
605.66
ų
Cell a
4.5297
Å
Cell b
10.1243
Å
Cell c
13.5498
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2AgSnTe5
Ac
4.00 · 22.2%
Ag
2.00 · 11.1%
Sn
2.00 · 11.1%
Te
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0742
eV/atom
Formation energy
-0.9348
eV/atom
Corrected total energy
-78.3845
eV
Raw total energy
-78.3845
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.7609
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_200_spg36

Decomposition

AcTe2 Ag SnTe

Computed at

2023-01-24 00:35:37.542726

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: agm005155451).

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 agm005155451
data_agm005155451
_cell_length_a     4.52974
_cell_length_b     10.12433
_cell_length_c     13.54984
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.92679
_cell_volume       605.65563
_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 0.87499 0.74999 0.80753 1.00000
  Ac2 Ac 0.11377 0.22754 0.68734 1.00000
  Ac3 Ac 0.12501 0.25001 0.30753 1.00000
  Ac4 Ac 0.88623 0.77246 0.18734 1.00000
  Ag1 Ag 0.56234 0.12468 0.96067 1.00000
  Ag2 Ag 0.43766 0.87532 0.46067 1.00000
  Sn1 Sn 0.80321 0.60641 0.50804 1.00000
  Sn2 Sn 0.19679 0.39359 0.00804 1.00000
  Te1 Te 0.35552 0.71104 0.99963 1.00000
  Te2 Te 0.69801 0.39602 0.83915 1.00000
  Te3 Te 0.50129 0.00257 0.77827 1.00000
  Te4 Te 0.28620 0.57241 0.66781 1.00000
  Te5 Te 0.95588 0.91176 0.57553 1.00000
  Te6 Te 0.64448 0.28896 0.49963 1.00000
  Te7 Te 0.30199 0.60398 0.33915 1.00000
  Te8 Te 0.49871 0.99743 0.27827 1.00000
  Te9 Te 0.71380 0.42759 0.16781 1.00000
  Te10 Te 0.04412 0.08824 0.07553 1.00000
Get direct link