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Ce3Ga8Tc3

Alexandria ALEX

Alex-ID: agm003376550 · Space group: Immm (#71)

Basic Information

Formula
Ce3Ga8Tc3
Alex-ID
agm003376550
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
260.61
ų
Cell a
4.4116
Å
Cell b
8.1638
Å
Cell c
8.1638
Å
α angle
69.85
°
β angle
74.32
°
γ angle
74.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Ga8Tc3
Ce
3.00 · 21.4%
Ga
8.00 · 57.1%
Tc
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0363
eV/atom
Formation energy
-0.4516
eV/atom
Corrected total energy
-79.4571
eV
Raw total energy
-79.4570
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
14.8610
Total magnetisation
1.0268
μB

Additional Information

Prototype ID

A3B3C8_0_spg71

Decomposition

CeGa2Tc Ce4Ga12Tc GaTc2

Computed at

2022-02-09 00:04:21.184725

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: agm003376550).

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 agm003376550
data_agm003376550
_cell_length_a     4.41165
_cell_length_b     8.16380
_cell_length_c     8.16380
_cell_angle_alpha  69.84786
_cell_angle_beta   74.32409
_cell_angle_gamma  74.32409
_cell_volume       260.60775
_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 0.50000 0.50000 0.50000 1.00000
  Ce2 Ce 0.79669 0.20331 0.20331 1.00000
  Ce3 Ce 0.20331 0.79669 0.79669 1.00000
  Ga1 Ga 0.63315 0.08081 0.65289 1.00000
  Ga2 Ga 0.36685 0.91919 0.34711 1.00000
  Ga3 Ga 0.63315 0.65289 0.08081 1.00000
  Ga4 Ga 0.36685 0.34711 0.91919 1.00000
  Ga5 Ga 0.85085 0.78872 0.50957 1.00000
  Ga6 Ga 0.14915 0.21128 0.49043 1.00000
  Ga7 Ga 0.85085 0.50957 0.78872 1.00000
  Ga8 Ga 0.14915 0.49043 0.21128 1.00000
  Tc1 Tc 0.50000 0.00000 0.00000 1.00000
  Tc2 Tc 0.00000 0.83620 0.16380 1.00000
  Tc3 Tc 0.00000 0.16380 0.83620 1.00000
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