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Ca3Tc4

Alexandria ALEX

Alex-ID: agm005486916 · Space group: I4/mmm (#139)

Basic Information

Formula
Ca3Tc4
Alex-ID
agm005486916
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
150.95
ų
Cell a
14.9387
Å
Cell b
14.9387
Å
Cell c
14.9387
Å
α angle
167.71
°
β angle
167.71
°
γ angle
17.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Tc4
Ca
3.00 · 42.9%
Tc
4.00 · 57.1%

Energy & Stability

Energy above hull
0.2486
eV/atom
Formation energy
0.2486
eV/atom
Corrected total energy
-45.7301
eV
Raw total energy
-45.7301
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0122
eV
DOS at Fermi level
7.3954
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_126_spg139

Decomposition

Tc Ca

Computed at

2023-03-19 10:18:53.433196

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: agm005486916).

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 agm005486916
data_agm005486916
_cell_length_a     14.93869
_cell_length_b     14.93869
_cell_length_c     14.93869
_cell_angle_alpha  167.71357
_cell_angle_beta   167.71357
_cell_angle_gamma  17.40926
_cell_volume       150.95499
_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 0.00000 0.00000 0.00000 1.00000
  Ca2 Ca 0.69080 0.69080 0.00000 1.00000
  Ca3 Ca 0.30920 0.30920 0.00000 1.00000
  Tc1 Tc 0.88335 0.88335 0.00000 1.00000
  Tc2 Tc 0.11665 0.11665 0.00000 1.00000
  Tc3 Tc 0.57631 0.57631 0.00000 1.00000
  Tc4 Tc 0.42369 0.42369 0.00000 1.00000
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