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Ce5TcGe3

Alexandria ALEX

Alex-ID: agm003562995 · Space group: I4/mcm (#140)

Basic Information

Formula
Ce5TcGe3
Alex-ID
agm003562995
Elements
3
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
438.46
ų
Cell a
7.7131
Å
Cell b
7.7131
Å
Cell c
9.1687
Å
α angle
114.87
°
β angle
114.87
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5TcGe3
Ce
10.00 · 55.6%
Tc
2.00 · 11.1%
Ge
6.00 · 33.3%

Energy & Stability

Energy above hull
0.1475
eV/atom
Formation energy
-0.4341
eV/atom
Corrected total energy
-115.5893
eV
Raw total energy
-115.5893
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
35.8934
Total magnetisation
7.1309
μB

Additional Information

Prototype ID

AB3C5_23_spg140

Decomposition

Ce4Ge3 Ce5TcGe2 CeTcGe

Computed at

2022-03-24 22:24:19.628770

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: agm003562995).

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 agm003562995
data_agm003562995
_cell_length_a     7.71305
_cell_length_b     7.71305
_cell_length_c     9.16868
_cell_angle_alpha  114.87372
_cell_angle_beta   114.87372
_cell_angle_gamma  90.00000
_cell_volume       438.45874
_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 0.04136 0.54136 0.71487 1.00000
  Ce2 Ce 0.67351 0.17351 0.71487 1.00000
  Ce3 Ce 0.17351 0.04136 0.71487 1.00000
  Ce4 Ce 0.54136 0.67351 0.71487 1.00000
  Ce5 Ce 0.95864 0.45864 0.28513 1.00000
  Ce6 Ce 0.32649 0.82649 0.28513 1.00000
  Ce7 Ce 0.82649 0.95864 0.28513 1.00000
  Ce8 Ce 0.45864 0.32649 0.28513 1.00000
  Ce9 Ce 0.50000 0.50000 0.00000 1.00000
  Ce10 Ce 0.00000 0.00000 0.00000 1.00000
  Tc1 Tc 0.75000 0.25000 0.50000 1.00000
  Tc2 Tc 0.25000 0.75000 0.50000 1.00000
  Ge1 Ge 0.62054 0.12054 1.00000 1.00000
  Ge2 Ge 0.37946 0.87946 0.00000 1.00000
  Ge3 Ge 0.87946 0.62054 1.00000 1.00000
  Ge4 Ge 0.12054 0.37946 0.00000 1.00000
  Ge5 Ge 0.25000 0.25000 0.50000 1.00000
  Ge6 Ge 0.75000 0.75000 0.50000 1.00000
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