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ThCdPt

Alexandria ALEX

Alex-ID: agm070338564 · Space group: I4/mmm (#139)

Basic Information

Formula
ThCdPt
Alex-ID
agm070338564
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
144.99
ų
Cell a
8.8558
Å
Cell b
8.8558
Å
Cell c
8.8558
Å
α angle
152.79
°
β angle
152.79
°
γ angle
38.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThCdPt
Th
2.00 · 33.3%
Cd
2.00 · 33.3%
Pt
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0627
eV/atom
Formation energy
-0.7867
eV/atom
Corrected total energy
-33.5879
eV
Raw total energy
-33.5878
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1014
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_594_spg71

Decomposition

Th2CdPt2 Cd

Computed at

2025-04-15 00:10:41

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: agm070338564).

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 agm070338564
data_agm070338564
_cell_length_a     8.85577
_cell_length_b     8.85577
_cell_length_c     8.85577
_cell_angle_alpha  152.78669
_cell_angle_beta   152.78669
_cell_angle_gamma  38.86557
_cell_volume       144.99177
_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
  Th1 Th 0.33016 0.33016 0.00000 1.00000
  Th2 Th 0.66984 0.66984 1.00000 1.00000
  Cd1 Cd 0.00000 0.50000 0.50000 1.00000
  Cd2 Cd 0.50000 0.00000 0.50000 1.00000
  Pt1 Pt 0.84988 0.84988 1.00000 1.00000
  Pt2 Pt 0.15012 0.15012 0.00000 1.00000
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