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Hf2(PH3)3

Alexandria ALEX

Alex-ID: agm006201501 · Space group: P1 (#1)

Basic Information

Formula
Hf2(PH3)3
Alex-ID
agm006201501
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
174.25
ų
Cell a
5.2001
Å
Cell b
7.2610
Å
Cell c
7.0363
Å
α angle
138.05
°
β angle
92.73
°
γ angle
95.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2(PH3)3
Hf
2.00 · 14.3%
P
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.2516
eV/atom
Formation energy
-0.2396
eV/atom
Corrected total energy
-68.6488
eV
Raw total energy
-68.6488
eV

Electronic Structure

Indirect band gap
0.4141
eV
Direct band gap
0.7486
eV
DOS at Fermi level
0.0592
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_1137_spg1

Decomposition

PH4 HfPH H2

Computed at

2024-02-02 07:22:25

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: agm006201501).

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 agm006201501
data_agm006201501
_cell_length_a     5.20014
_cell_length_b     7.26103
_cell_length_c     7.03632
_cell_angle_alpha  138.04588
_cell_angle_beta   92.73335
_cell_angle_gamma  95.16463
_cell_volume       174.25401
_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 0.13885 0.69066 0.68748 1.00000
  Hf2 Hf 0.51582 0.32751 0.30456 1.00000
  P1 P 0.32993 0.66487 0.32271 1.00000
  P2 P 0.97619 0.16813 0.10290 1.00000
  P3 P 0.80378 0.37804 0.66325 1.00000
  H1 H 0.48073 0.93013 0.48184 1.00000
  H2 H 0.31360 0.40151 0.58189 1.00000
  H3 H 0.39111 0.92270 0.05687 1.00000
  H4 H 0.80753 0.63431 0.48107 1.00000
  H5 H 0.51104 0.71473 0.67731 1.00000
  H6 H 0.94672 0.93639 0.06483 1.00000
  H7 H 0.89717 0.14446 0.56204 1.00000
  H8 H 0.17490 0.59683 0.09908 1.00000
  H9 H 0.71263 0.48972 0.91417 1.00000
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