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Ce4TcGe3

Alexandria ALEX

Alex-ID: agm003553042 · Space group: Pmm2 (#25)

Alexandria Database API

Basic Information

Formula
Ce4TcGe3
Alex-ID
agm003553042
Elements
3
Sites
8
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
190.18
ų
Cell a
4.3520
Å
Cell b
4.1626
Å
Cell c
10.4981
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4TcGe3
Ce
4.00 · 50.0%
Tc
1.00 · 12.5%
Ge
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0551
eV/atom
Formation energy
-0.5758
eV/atom
Corrected total energy
-52.5596
eV
Raw total energy
-52.5596
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
14.7362
Total magnetisation
1.7229
μB

Additional Information

Prototype ID

AB3C4_77_spg25

Decomposition

Ce4Ge3 Ce5TcGe2 CeTcGe

Computed at

2022-03-22 13:20:39.038274

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: agm003553042).

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 agm003553042
data_agm003553042
_cell_length_a     4.35200
_cell_length_b     4.16265
_cell_length_c     10.49813
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       190.18262
_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 0.32983 1.00000
  Ce2 Ce 0.00000 0.50000 0.87016 1.00000
  Ce3 Ce 0.00000 0.00000 0.13433 1.00000
  Ce4 Ce 0.50000 0.00000 0.63430 1.00000
  Tc1 Tc 0.50000 0.50000 0.10915 1.00000
  Ge1 Ge 0.00000 0.50000 0.58057 1.00000
  Ge2 Ge 0.00000 0.00000 0.41315 1.00000
  Ge3 Ge 0.50000 0.00000 0.92851 1.00000
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