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YThIrPt

Alexandria ALEX

Alex-ID: agm005205344 · Space group: Amm2 (#38)

Basic Information

Formula
YThIrPt
Alex-ID
agm005205344
Elements
4
Sites
4
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
92.17
ų
Cell a
3.8565
Å
Cell b
4.3353
Å
Cell c
5.8404
Å
α angle
90.00
°
β angle
109.28
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YThIrPt
Y
1.00 · 25.0%
Th
1.00 · 25.0%
Ir
1.00 · 25.0%
Pt
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0234
eV/atom
Formation energy
-1.1058
eV/atom
Corrected total energy
-33.2575
eV
Raw total energy
-33.2575
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0254
eV
DOS at Fermi level
3.2225
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_1587_spg38

Decomposition

ThIr YPt

Computed at

2022-07-11 15:23:44.587559

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: agm005205344).

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 agm005205344
data_agm005205344
_cell_length_a     3.85650
_cell_length_b     4.33532
_cell_length_c     5.84041
_cell_angle_alpha  90.00000
_cell_angle_beta   109.27831
_cell_angle_gamma  90.00000
_cell_volume       92.17136
_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
  Y1 Y 0.14032 0.00000 0.28064 1.00000
  Th1 Th 0.86437 0.50000 0.72875 1.00000
  Ir1 Ir 0.40547 0.00000 0.81094 1.00000
  Pt1 Pt 0.58984 0.50000 0.17967 1.00000
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