Navigation

HEAS Data Platform · Materials Science Database

CsTi2AgMo

Alexandria ALEX

Alex-ID: agm001520004 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
CsTi2AgMo
Alex-ID
agm001520004
Elements
4
Sites
5
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
141.18
ų
Cell a
4.9863
Å
Cell b
5.6782
Å
Cell c
4.9863
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsTi2AgMo
Cs
1.00 · 20.0%
Mo
1.00 · 20.0%
Ag
1.00 · 20.0%
Ti
2.00 · 40.0%

Energy & Stability

Energy above hull
2.2036
eV/atom
Formation energy
2.1234
eV/atom
Corrected total energy
-19.7115
eV
Raw total energy
-19.7115
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.8809
Total magnetisation
6.8217
μB

Additional Information

Prototype ID

ABCD2_2_spg123

Decomposition

Ti2Ag2Mo Ti2Ag Ti3Mo2 Cs

Computed at

2016-11-17 03:53:25

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: agm001520004).

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 agm001520004
data_agm001520004
_cell_length_a     4.98633
_cell_length_b     5.67822
_cell_length_c     4.98633
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       141.18018
_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
  Cs1 Cs 0.00000 0.50000 0.00000 1.00000
  Mo1 Mo 0.50000 0.50000 0.50000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.00000 0.00000 0.50000 1.00000
  Ti2 Ti 0.50000 0.00000 0.00000 1.00000
Get direct link