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Ce8TcPt5

Alexandria ALEX

Alex-ID: agm006097752 · Space group: I-4 (#82)

Basic Information

Formula
Ce8TcPt5
Alex-ID
agm006097752
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
341.80
ų
Cell a
7.6296
Å
Cell b
7.6296
Å
Cell c
7.6296
Å
α angle
110.00
°
β angle
108.42
°
γ angle
110.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce8TcPt5
Ce
8.00 · 57.1%
Tc
1.00 · 7.1%
Pt
5.00 · 35.7%

Energy & Stability

Energy above hull
0.0277
eV/atom
Formation energy
-0.7655
eV/atom
Corrected total energy
-98.9938
eV
Raw total energy
-98.9938
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
38.1511
Total magnetisation
4.4984
μB

Additional Information

Prototype ID

AB5C8_5_spg82

Decomposition

Ce6Tc2Pt Ce CePt

Computed at

2023-08-11 08:47:35.270078

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: agm006097752).

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 agm006097752
data_agm006097752
_cell_length_a     7.62962
_cell_length_b     7.62962
_cell_length_c     7.62962
_cell_angle_alpha  110.00145
_cell_angle_beta   108.41588
_cell_angle_gamma  110.00146
_cell_volume       341.80294
_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 0.12695 0.73721 0.98940 1.00000
  Ce2 Ce 0.01060 0.13755 0.74781 1.00000
  Ce3 Ce 0.75465 0.25563 0.38059 1.00000
  Ce4 Ce 0.61941 0.37407 0.87505 1.00000
  Ce5 Ce 0.50098 0.62593 0.24535 1.00000
  Ce6 Ce 0.61026 0.86245 0.87305 1.00000
  Ce7 Ce 0.25219 0.26279 0.38974 1.00000
  Ce8 Ce 0.12495 0.74437 0.49902 1.00000
  Tc1 Tc 0.25000 0.50000 0.75000 1.00000
  Pt1 Pt 0.99003 0.36520 0.11983 1.00000
  Pt2 Pt 0.88017 0.87021 0.24537 1.00000
  Pt3 Pt 0.75463 0.63480 0.62484 1.00000
  Pt4 Pt 0.50000 0.00000 0.50000 1.00000
  Pt5 Pt 0.37516 0.12979 0.00997 1.00000
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