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Ca3Ti4

Alexandria ALEX

Alex-ID: agm010047784 · Space group: Cmmm (#65)

Basic Information

Formula
Ca3Ti4
Alex-ID
agm010047784
Elements
2
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
173.62
ų
Cell a
10.8423
Å
Cell b
10.8423
Å
Cell c
3.1313
Å
α angle
90.00
°
β angle
90.00
°
γ angle
151.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Ti4
Ca
3.00 · 42.9%
Ti
4.00 · 57.1%

Energy & Stability

Energy above hull
0.5994
eV/atom
Formation energy
0.5994
eV/atom
Corrected total energy
-33.3899
eV
Raw total energy
-33.3899
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
8.8292
Total magnetisation
6.9070
μB

Additional Information

Prototype ID

A3B4_16_spg71

Decomposition

Ti Ca

Computed at

2024-06-28 23:14:20.046203

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: agm010047784).

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 agm010047784
data_agm010047784
_cell_length_a     10.84234
_cell_length_b     10.84234
_cell_length_c     3.13134
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  151.85910
_cell_volume       173.61517
_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
  Ca1 Ca 0.65414 0.34586 0.00000 1.00000
  Ca2 Ca 0.50000 0.50000 0.00000 1.00000
  Ca3 Ca 0.34586 0.65414 0.00000 1.00000
  Ti1 Ti 0.92794 0.07206 0.50000 1.00000
  Ti2 Ti 0.07206 0.92794 0.50000 1.00000
  Ti3 Ti 0.78882 0.21118 0.50000 1.00000
  Ti4 Ti 0.21118 0.78882 0.50000 1.00000
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