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Hf3Ti3(B2Pt5)2

Alexandria ALEX

Alex-ID: agm009747587 · Space group: Amm2 (#38)

Basic Information

Formula
Hf3Ti3(B2Pt5)2
Alex-ID
agm009747587
Elements
4
Sites
20
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
291.54
ų
Cell a
9.2304
Å
Cell b
9.2304
Å
Cell c
3.4297
Å
α angle
90.00
°
β angle
90.00
°
γ angle
93.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3Ti3(B2Pt5)2
Hf
3.00 · 15.0%
Ti
3.00 · 15.0%
B
4.00 · 20.0%
Pt
10.00 · 50.0%

Energy & Stability

Energy above hull
0.4215
eV/atom
Formation energy
-0.6335
eV/atom
Corrected total energy
-153.8050
eV
Raw total energy
-153.8050
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
11.9751
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C4D10_0_spg38

Decomposition

TiPt HfPt3 TiB2

Computed at

2024-05-28 09:46:48.698147

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: agm009747587).

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 agm009747587
data_agm009747587
_cell_length_a     9.23036
_cell_length_b     9.23036
_cell_length_c     3.42973
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  93.87880
_cell_volume       291.54264
_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
  Hf1 Hf 0.18334 0.18334 0.50000 1.00000
  Hf2 Hf 0.32237 0.67941 0.50000 1.00000
  Hf3 Hf 0.67941 0.32237 0.50000 1.00000
  Ti1 Ti 0.49972 0.99943 0.50000 1.00000
  Ti2 Ti 0.99943 0.49972 0.50000 1.00000
  Ti3 Ti 0.81222 0.81222 0.50000 1.00000
  B1 B 0.63089 0.63089 0.50000 1.00000
  B2 B 0.37956 0.37956 0.50000 1.00000
  B3 B 0.11046 0.87988 0.50000 1.00000
  B4 B 0.87988 0.11046 0.50000 1.00000
  Pt1 Pt 0.50104 0.50104 0.00000 1.00000
  Pt2 Pt 0.99517 0.99517 0.00000 1.00000
  Pt3 Pt 0.56033 0.79659 0.00000 1.00000
  Pt4 Pt 0.44340 0.20462 0.00000 1.00000
  Pt5 Pt 0.06465 0.71685 0.00000 1.00000
  Pt6 Pt 0.93791 0.28217 0.00000 1.00000
  Pt7 Pt 0.28217 0.93791 0.00000 1.00000
  Pt8 Pt 0.71685 0.06465 0.00000 1.00000
  Pt9 Pt 0.20462 0.44340 0.00000 1.00000
  Pt10 Pt 0.79659 0.56033 0.00000 1.00000
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