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CeTcGe2Rh

Alexandria ALEX

Alex-ID: agm005017160 · Space group: I-4m2 (#119)

Basic Information

Formula
CeTcGe2Rh
Alex-ID
agm005017160
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
92.93
ų
Cell a
4.2949
Å
Cell b
4.2949
Å
Cell c
5.8823
Å
α angle
111.41
°
β angle
111.41
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeTcGe2Rh
Ce
1.00 · 20.0%
Tc
1.00 · 20.0%
Ge
2.00 · 40.0%
Rh
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0236
eV/atom
Formation energy
-0.6677
eV/atom
Corrected total energy
-36.2247
eV
Raw total energy
-36.2247
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4058
Total magnetisation
0.8504
μB

Additional Information

Prototype ID

ABCD2_49_spg119

Decomposition

CeGe2Rh Ce(GeRh)2 Ce(Tc2Ge)2

Computed at

2022-07-04 07:07:06.915893

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: agm005017160).

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 agm005017160
data_agm005017160
_cell_length_a     4.29492
_cell_length_b     4.29492
_cell_length_c     5.88226
_cell_angle_alpha  111.41214
_cell_angle_beta   111.41214
_cell_angle_gamma  90.00000
_cell_volume       92.92623
_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 0.00000 0.00000 0.00000 1.00000
  Tc1 Tc 0.25000 0.75000 0.50000 1.00000
  Ge1 Ge 0.62909 0.62909 0.25819 1.00000
  Ge2 Ge 0.37091 0.37091 0.74181 1.00000
  Rh1 Rh 0.75000 0.25000 0.50000 1.00000
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