Navigation

HEAS Data Platform · Materials Science Database

Ce2Tc3Ge5

Alexandria ALEX

Alex-ID: agm003345720 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
Ce2Tc3Ge5
Alex-ID
agm003345720
Elements
3
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
370.84
ų
Cell a
5.8416
Å
Cell b
8.6073
Å
Cell c
8.6073
Å
α angle
70.37
°
β angle
70.16
°
γ angle
70.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Tc3Ge5
Ce
4.00 · 20.0%
Tc
6.00 · 30.0%
Ge
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5088
eV/atom
Corrected total energy
-142.2809
eV
Raw total energy
-142.2809
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
18.7272
Total magnetisation
0.0162
μB

Additional Information

Prototype ID

A2B3C5_62_spg72

Decomposition

Ce2Tc3Ge5

Computed at

2022-01-30 17:27:12.047446

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: agm003345720).

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 agm003345720
data_agm003345720
_cell_length_a     5.84157
_cell_length_b     8.60734
_cell_length_c     8.60734
_cell_angle_alpha  70.37253
_cell_angle_beta   70.16354
_cell_angle_gamma  70.16354
_cell_volume       370.83738
_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 0.13708 0.59661 0.12923 1.00000
  Ce2 Ce 0.63708 0.12923 0.59661 1.00000
  Ce3 Ce 0.86292 0.40339 0.87077 1.00000
  Ce4 Ce 0.36292 0.87077 0.40339 1.00000
  Tc1 Tc 0.34953 0.56429 0.73665 1.00000
  Tc2 Tc 0.84953 0.73665 0.56429 1.00000
  Tc3 Tc 0.65047 0.43571 0.26335 1.00000
  Tc4 Tc 0.15047 0.26335 0.43571 1.00000
  Tc5 Tc 0.25000 0.00000 0.00000 1.00000
  Tc6 Tc 0.75000 0.00000 0.00000 1.00000
  Ge1 Ge 0.41179 0.26762 0.90880 1.00000
  Ge2 Ge 0.91179 0.90880 0.26762 1.00000
  Ge3 Ge 0.58821 0.73238 0.09120 1.00000
  Ge4 Ge 0.08821 0.09120 0.73238 1.00000
  Ge5 Ge 0.45483 0.79517 0.79517 1.00000
  Ge6 Ge 0.54517 0.20483 0.20483 1.00000
  Ge7 Ge 0.75000 0.50000 0.50000 1.00000
  Ge8 Ge 0.25000 0.50000 0.50000 1.00000
  Ge9 Ge 0.04517 0.20483 0.20483 1.00000
  Ge10 Ge 0.95483 0.79517 0.79517 1.00000
Get direct link