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CeTh3Pt4

Alexandria ALEX

Alex-ID: agm012644142 · Space group: Pmm2 (#25)

Alexandria Database API

Basic Information

Formula
CeTh3Pt4
Alex-ID
agm012644142
Elements
3
Sites
8
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
196.48
ų
Cell a
3.9141
Å
Cell b
4.4550
Å
Cell c
11.2677
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeTh3Pt4
Ce
1.00 · 12.5%
Th
3.00 · 37.5%
Pt
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.1719
eV/atom
Corrected total energy
-61.9285
eV
Raw total energy
-61.9285
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0095
eV
DOS at Fermi level
9.5633
Total magnetisation
0.7035
μB

Additional Information

Prototype ID

AB3C4_210_spg12

Decomposition

CeTh3Pt4

Computed at

2024-09-26 00:05:49.123002

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: agm012644142).

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 agm012644142
data_agm012644142
_cell_length_a     3.91406
_cell_length_b     4.45499
_cell_length_c     11.26767
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       196.47557
_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 0.50000 0.36284 1.00000
  Th1 Th 0.50000 0.50000 0.86422 1.00000
  Th2 Th 0.50000 0.00000 0.14074 1.00000
  Th3 Th 0.00000 0.00000 0.63271 1.00000
  Pt1 Pt 0.00000 0.50000 0.09347 1.00000
  Pt2 Pt 0.50000 0.50000 0.59806 1.00000
  Pt3 Pt 0.50000 0.00000 0.40560 1.00000
  Pt4 Pt 0.00000 0.00000 0.90237 1.00000
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