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Y3Hf7Pt4

Alexandria ALEX

Alex-ID: agm010058896 · Space group: C2/m (#12)

Basic Information

Formula
Y3Hf7Pt4
Alex-ID
agm010058896
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
315.16
ų
Cell a
8.6917
Å
Cell b
8.6917
Å
Cell c
10.0593
Å
α angle
56.01
°
β angle
56.01
°
γ angle
30.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Hf7Pt4
Y
3.00 · 21.4%
Hf
7.00 · 50.0%
Pt
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0311
eV/atom
Formation energy
-0.6882
eV/atom
Corrected total energy
-123.0503
eV
Raw total energy
-123.0503
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.2265
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_8_spg12

Decomposition

Hf2Pt YHfPt Hf

Computed at

2024-04-06 14:58:55

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: agm010058896).

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 agm010058896
data_agm010058896
_cell_length_a     8.69168
_cell_length_b     8.69168
_cell_length_c     10.05931
_cell_angle_alpha  56.00505
_cell_angle_beta   56.00505
_cell_angle_gamma  30.59392
_cell_volume       315.16258
_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 0.68577 0.68577 0.81399 1.00000
  Y2 Y 0.31423 0.31423 0.18601 1.00000
  Y3 Y 0.00000 0.00000 0.50000 1.00000
  Hf1 Hf 0.69065 0.69065 0.46424 1.00000
  Hf2 Hf 0.50797 0.50797 0.20782 1.00000
  Hf3 Hf 0.16143 0.16143 0.07477 1.00000
  Hf4 Hf 0.30935 0.30935 0.53576 1.00000
  Hf5 Hf 0.83857 0.83857 0.92523 1.00000
  Hf6 Hf 0.00000 0.00000 0.00000 1.00000
  Hf7 Hf 0.49203 0.49203 0.79218 1.00000
  Pt1 Pt 0.33448 0.33448 0.78089 1.00000
  Pt2 Pt 0.66552 0.66552 0.21911 1.00000
  Pt3 Pt 0.11503 0.11503 0.65552 1.00000
  Pt4 Pt 0.88497 0.88497 0.34448 1.00000
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