Navigation

HEAS Data Platform · Materials Science Database

Ti4Cd2H3C2

Alexandria ALEX

Alex-ID: agm073029474 · Space group: P3m1 (#156)

Alexandria Database API

Basic Information

Formula
Ti4Cd2H3C2
Alex-ID
agm073029474
Elements
4
Sites
11
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
129.95
ų
Cell a
3.0830
Å
Cell b
3.0830
Å
Cell c
15.7877
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti4Cd2H3C2
Ti
4.00 · 36.4%
Cd
2.00 · 18.2%
H
3.00 · 27.3%
C
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1078
eV/atom
Formation energy
-0.5335
eV/atom
Corrected total energy
-67.4625
eV
Raw total energy
-67.4625
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1197
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D4_180_spg156

Decomposition

Ti2CdC Ti2H2C Cd

Computed at

2024-10-28 22:23:10

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: agm073029474).

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 agm073029474
data_agm073029474
_cell_length_a     3.08297
_cell_length_b     3.08297
_cell_length_c     15.78773
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       129.95340
_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 0.33333 0.66667 0.08159 1.00000
  Ti2 Ti 0.33333 0.66667 0.41587 1.00000
  Ti3 Ti 0.66667 0.33333 0.56201 1.00000
  Ti4 Ti 0.66667 0.33333 0.93381 1.00000
  Cd1 Cd 0.33333 0.66667 0.74787 1.00000
  Cd2 Cd 0.66667 0.33333 0.26367 1.00000
  H1 H 0.33333 0.66667 0.61246 1.00000
  H2 H 0.33333 0.66667 0.88315 1.00000
  H3 H 0.66667 0.33333 0.13530 1.00000
  C1 C 0.00000 0.00000 0.00824 1.00000
  C2 C 0.00000 0.00000 0.48565 1.00000
Get direct link