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TiCrAgS4

Alexandria ALEX

Alex-ID: agm005260232 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
TiCrAgS4
Alex-ID
agm005260232
Elements
4
Sites
28
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
642.15
ų
Cell a
5.9749
Å
Cell b
9.3414
Å
Cell c
11.5051
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiCrAgS4
Ti
4.00 · 14.3%
Cr
4.00 · 14.3%
Ag
4.00 · 14.3%
S
16.00 · 57.1%

Energy & Stability

Energy above hull
0.1932
eV/atom
Formation energy
-1.0265
eV/atom
Corrected total energy
-176.2592
eV
Raw total energy
-165.6438
eV

Electronic Structure

Indirect band gap
0.2709
eV
Direct band gap
0.3669
eV
DOS at Fermi level
2.5873
Total magnetisation
12.0183
μB

Additional Information

Prototype ID

ABCD4_499_spg31

Decomposition

Ti6AgS12 CrS2 Ag

Computed at

2023-05-12 09:13:42.519992

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: agm005260232).

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 agm005260232
data_agm005260232
_cell_length_a     5.97493
_cell_length_b     9.34140
_cell_length_c     11.50513
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       642.14985
_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
  Ti1 Ti 0.64097 0.25000 0.96601 1.00000
  Ti2 Ti 0.35903 0.75000 0.03399 1.00000
  Ti3 Ti 0.85903 0.75000 0.46601 1.00000
  Ti4 Ti 0.14097 0.25000 0.53399 1.00000
  Cr1 Cr 0.48915 0.75000 0.26776 1.00000
  Cr2 Cr 0.51085 0.25000 0.73224 1.00000
  Cr3 Cr 0.01085 0.25000 0.76776 1.00000
  Cr4 Cr 0.98915 0.75000 0.23224 1.00000
  Ag1 Ag 0.68716 0.25000 0.36398 1.00000
  Ag2 Ag 0.31284 0.75000 0.63602 1.00000
  Ag3 Ag 0.81284 0.75000 0.86398 1.00000
  Ag4 Ag 0.18716 0.25000 0.13602 1.00000
  S1 S 0.75051 0.42339 0.83409 1.00000
  S2 S 0.24949 0.57661 0.16591 1.00000
  S3 S 0.74949 0.57661 0.33409 1.00000
  S4 S 0.25051 0.42339 0.66591 1.00000
  S5 S 0.25051 0.07661 0.66591 1.00000
  S6 S 0.74949 0.92339 0.33409 1.00000
  S7 S 0.24949 0.92339 0.16591 1.00000
  S8 S 0.75051 0.07661 0.83409 1.00000
  S9 S 0.26164 0.25000 0.35243 1.00000
  S10 S 0.73836 0.75000 0.64757 1.00000
  S11 S 0.23836 0.75000 0.85243 1.00000
  S12 S 0.76164 0.25000 0.14757 1.00000
  S13 S 0.72911 0.75000 0.07883 1.00000
  S14 S 0.27089 0.25000 0.92117 1.00000
  S15 S 0.77089 0.25000 0.57883 1.00000
  S16 S 0.22911 0.75000 0.42117 1.00000
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