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Ce3(TcGe)4

Alexandria ALEX

Alex-ID: agm005706568 · Space group: Immm (#71)

Basic Information

Formula
Ce3(TcGe)4
Alex-ID
agm005706568
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
210.02
ų
Cell a
4.3585
Å
Cell b
6.7410
Å
Cell c
8.1981
Å
α angle
114.28
°
β angle
105.42
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3(TcGe)4
Ce
3.00 · 27.3%
Tc
4.00 · 36.4%
Ge
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1153
eV/atom
Formation energy
-0.4229
eV/atom
Corrected total energy
-82.3867
eV
Raw total energy
-82.3867
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
18.7462
Total magnetisation
0.4739
μB

Additional Information

Prototype ID

A3B4C4_1_spg71

Decomposition

Ce(Tc2Ge)2 CeTcGe Ce2Tc3Ge5

Computed at

2023-06-29 20:34:00.903614

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: agm005706568).

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 agm005706568
data_agm005706568
_cell_length_a     4.35849
_cell_length_b     6.74103
_cell_length_c     8.19805
_cell_angle_alpha  114.27623
_cell_angle_beta   105.41596
_cell_angle_gamma  90.00000
_cell_volume       210.02284
_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 0.13488 0.13488 0.26977 1.00000
  Ce2 Ce 0.86512 0.86512 0.73023 1.00000
  Ce3 Ce 0.00000 0.50000 0.00000 1.00000
  Tc1 Tc 0.32606 0.12814 0.65212 1.00000
  Tc2 Tc 0.67394 0.47602 0.34788 1.00000
  Tc3 Tc 0.67394 0.87186 0.34788 1.00000
  Tc4 Tc 0.32606 0.52398 0.65212 1.00000
  Ge1 Ge 0.20841 0.70841 0.41681 1.00000
  Ge2 Ge 0.79159 0.29159 0.58319 1.00000
  Ge3 Ge 0.50000 0.80717 0.00000 1.00000
  Ge4 Ge 0.50000 0.19283 1.00000 1.00000
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