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Ce8TcAu4

Alexandria ALEX

Alex-ID: agm097962917 · Space group: P1 (#1)

Basic Information

Formula
Ce8TcAu4
Alex-ID
agm097962917
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
326.00
ų
Cell a
3.9374
Å
Cell b
10.4178
Å
Cell c
8.6525
Å
α angle
66.71
°
β angle
90.09
°
γ angle
90.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce8TcAu4
Ce
8.00 · 61.5%
Tc
1.00 · 7.7%
Au
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0893
eV/atom
Formation energy
-0.3385
eV/atom
Corrected total energy
-75.3466
eV
Raw total energy
-75.3466
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
31.6575
Total magnetisation
3.8500
μB

Additional Information

Prototype ID

AB4C8_1624_spg1

Decomposition

Ce6Tc2Au Ce CeAu

Computed at

2025-06-22 22:30:41

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: agm097962917).

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 agm097962917
data_agm097962917
_cell_length_a     3.93737
_cell_length_b     10.41781
_cell_length_c     8.65248
_cell_angle_alpha  66.71496
_cell_angle_beta   90.08670
_cell_angle_gamma  90.40863
_cell_volume       325.99757
_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 0.40347 0.18736 0.20618 1.00000
  Ce2 Ce 0.39928 0.56767 0.21573 1.00000
  Ce3 Ce 0.39055 0.71533 0.67881 1.00000
  Ce4 Ce 0.40048 0.09893 0.67325 1.00000
  Ce5 Ce 0.87885 0.86717 0.23399 1.00000
  Ce6 Ce 0.73738 0.30389 0.39481 1.00000
  Ce7 Ce 0.40393 0.39882 0.75951 1.00000
  Ce8 Ce 0.88230 0.78261 0.88545 1.00000
  Tc1 Tc 0.39106 0.91435 0.03956 1.00000
  Au1 Au 0.90164 0.15498 0.92258 1.00000
  Au2 Au 0.90232 0.45976 0.99634 1.00000
  Au3 Au 0.90367 0.57046 0.49489 1.00000
  Au4 Au 0.90507 0.97868 0.49890 1.00000
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