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Ca2HfP

Alexandria ALEX

Alex-ID: agm002875868 · Space group: I-42d (#122)

Basic Information

Formula
Ca2HfP
Alex-ID
agm002875868
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
247.72
ų
Cell a
9.9232
Å
Cell b
9.9232
Å
Cell c
7.4541
Å
α angle
48.27
°
β angle
48.27
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2HfP
P
2.00 · 25.0%
Ca
4.00 · 50.0%
Hf
2.00 · 25.0%

Energy & Stability

Energy above hull
0.6678
eV/atom
Formation energy
-0.0743
eV/atom
Corrected total energy
-39.3296
eV
Raw total energy
-39.3296
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
11.5768
Total magnetisation
-0.0019
μB

Additional Information

Prototype ID

ABC2_317_spg122

Decomposition

Ca5P3 Hf3P Ca

Computed at

2016-11-01 17:44:58

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: agm002875868).

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 agm002875868
data_agm002875868
_cell_length_a     9.92320
_cell_length_b     9.92320
_cell_length_c     7.45409
_cell_angle_alpha  48.26999
_cell_angle_beta   48.26999
_cell_angle_gamma  90.00000
_cell_volume       247.71569
_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
  P1 P 0.50000 0.50000 0.00000 1.00000
  P2 P 0.25000 0.75000 0.50000 1.00000
  Ca1 Ca 0.49866 0.12500 0.25000 1.00000
  Ca2 Ca 0.25134 0.62500 0.25000 1.00000
  Ca3 Ca 0.37500 0.50134 0.75000 1.00000
  Ca4 Ca 0.87500 0.74866 0.75000 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Hf2 Hf 0.75000 0.25000 0.50000 1.00000
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