Navigation

HEAS Data Platform · Materials Science Database

Ce2GaTc

Alexandria ALEX

Alex-ID: agm005654831 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Ce2GaTc
Alex-ID
agm005654831
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
187.24
ų
Cell a
4.3410
Å
Cell b
5.0488
Å
Cell c
8.8150
Å
α angle
90.00
°
β angle
104.27
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2GaTc
Ce
4.00 · 50.0%
Ga
2.00 · 25.0%
Tc
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1659
eV/atom
Formation energy
-0.1704
eV/atom
Corrected total energy
-51.8892
eV
Raw total energy
-51.8892
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
16.0442
Total magnetisation
1.8044
μB

Additional Information

Prototype ID

ABC2_8344_spg63

Decomposition

Ce3Ga2Tc Ce6GaTc2 CeGaTc

Computed at

2023-07-12 02:33:33.571040

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: agm005654831).

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 agm005654831
data_agm005654831
_cell_length_a     4.34103
_cell_length_b     5.04881
_cell_length_c     8.81499
_cell_angle_alpha  90.00000
_cell_angle_beta   104.27219
_cell_angle_gamma  90.00000
_cell_volume       187.23555
_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
  Ce1 Ce 0.27493 0.25000 0.54914 1.00000
  Ce2 Ce 0.72507 0.75000 0.45086 1.00000
  Ce3 Ce 0.91567 0.25000 0.83082 1.00000
  Ce4 Ce 0.08433 0.75000 0.16918 1.00000
  Ga1 Ga 0.63461 0.25000 0.26837 1.00000
  Ga2 Ga 0.36539 0.75000 0.73163 1.00000
  Tc1 Tc 0.50000 0.00000 0.00000 1.00000
  Tc2 Tc 0.50000 0.50000 0.00000 1.00000
Get direct link