TiCrAgS4

Alexandria ALEX

Alex-ID: agm005290901 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

TiCrAgS4

Alex-ID

agm005290901

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

631.22

Å³

Cell a

6.4679

Cell b

7.6382

Cell c

12.9930

α angle

99.00

β angle

95.25

γ angle

90.24

Composition

Element Composition (atomic fraction)

Composition Info

Formula

TiCrAgS4

4.00 · 14.3%

16.00 · 57.1%

Energy & Stability

Energy above hull

0.1993

eV/atom

Formation energy

-1.0204

eV/atom

Corrected total energy

-176.0887

Raw total energy

-165.4733

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0557

DOS at Fermi level

7.9305

Total magnetisation

11.9987

μB

Additional Information

Prototype ID

ABCD4_477_spg1

Decomposition

Ti6AgS12 CrS2 Ag

Computed at

2023-05-12 10:04:30.549679

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: agm005290901).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005290901
data_agm005290901
_cell_length_a     6.46793
_cell_length_b     7.63816
_cell_length_c     12.99300
_cell_angle_alpha  99.00300
_cell_angle_beta   95.24781
_cell_angle_gamma  90.24401
_cell_volume       631.21616
_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 0.85206 0.29435 0.71554 1.00000
  Ti2 Ti 0.14804 0.71125 0.28949 1.00000
  Ti3 Ti 0.22497 0.90841 0.00356 1.00000
  Ti4 Ti 0.62808 0.44027 0.27958 1.00000
  Cr1 Cr 0.75802 0.11134 0.99758 1.00000
  Cr2 Cr 0.36735 0.55098 0.71937 1.00000
  Cr3 Cr 0.60671 0.94632 0.27758 1.00000
  Cr4 Cr 0.35968 0.04200 0.71545 1.00000
  Ag1 Ag 0.89877 0.81961 0.70165 1.00000
  Ag2 Ag 0.12476 0.17145 0.29714 1.00000
  Ag3 Ag 0.74833 0.62684 0.99559 1.00000
  Ag4 Ag 0.25466 0.37681 0.99927 1.00000
  S1 S 0.87940 0.32442 0.89092 1.00000
  S2 S 0.14264 0.68448 0.11437 1.00000
  S3 S 0.91222 0.86569 0.90024 1.00000
  S4 S 0.08527 0.14953 0.09986 1.00000
  S5 S 0.76596 0.21430 0.35359 1.00000
  S6 S 0.24615 0.77019 0.64044 1.00000
  S7 S 0.80259 0.71600 0.33595 1.00000
  S8 S 0.19249 0.28642 0.66242 1.00000
  S9 S 0.66285 0.04732 0.64012 1.00000
  S10 S 0.33101 0.94877 0.37982 1.00000
  S11 S 0.68227 0.53139 0.65982 1.00000
  S12 S 0.30931 0.47328 0.34824 1.00000
  S13 S 0.59492 0.92447 0.09957 1.00000
  S14 S 0.42302 0.07148 0.89209 1.00000
  S15 S 0.62673 0.37730 0.10371 1.00000
  S16 S 0.37174 0.61533 0.88705 1.00000

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