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Ce4GaTc2

Alexandria ALEX

Alex-ID: agm005994791 · Space group: Cc (#9)

Basic Information

Formula
Ce4GaTc2
Alex-ID
agm005994791
Elements
3
Sites
14
Space group
Cc (#9)
Crystal system
monoclinic
Volume
330.35
ų
Cell a
6.9334
Å
Cell b
6.6645
Å
Cell c
8.4754
Å
α angle
107.07
°
β angle
108.25
°
γ angle
104.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4GaTc2
Ga
2.00 · 14.3%
Ce
8.00 · 57.1%
Tc
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0635
eV/atom
Formation energy
-0.1818
eV/atom
Corrected total energy
-97.5394
eV
Raw total energy
-97.5394
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0168
eV
DOS at Fermi level
22.9345
Total magnetisation
0.0040
μB

Additional Information

Prototype ID

AB2C4_905_spg9

Decomposition

Ce6GaTc2 Ce2Tc CeGaTc

Computed at

2023-09-25 14:10:19

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: agm005994791).

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 agm005994791
data_agm005994791
_cell_length_a     6.93340
_cell_length_b     6.66451
_cell_length_c     8.47540
_cell_angle_alpha  107.07014
_cell_angle_beta   108.25317
_cell_angle_gamma  104.10210
_cell_volume       330.35409
_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
  Ga1 Ga 0.72389 0.34600 0.52462 1.00000
  Ga2 Ga 0.94920 0.07114 0.97533 1.00000
  Ce1 Ce 0.17701 0.74219 0.80588 1.00000
  Ce2 Ce 0.74014 0.47432 0.90242 1.00000
  Ce3 Ce 0.03228 0.43946 0.32437 1.00000
  Ce4 Ce 0.58766 0.82181 0.59755 1.00000
  Ce5 Ce 0.22004 0.97574 0.29811 1.00000
  Ce6 Ce 0.67193 0.92763 0.20195 1.00000
  Ce7 Ce 0.12108 0.18632 0.69416 1.00000
  Ce8 Ce 0.45786 0.36498 0.17552 1.00000
  Tc1 Tc 0.22661 0.58362 0.07237 1.00000
  Tc2 Tc 0.56459 0.12338 0.94122 1.00000
  Tc3 Tc 0.90424 0.76123 0.42764 1.00000
  Tc4 Tc 0.37348 0.43218 0.55886 1.00000
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