Navigation

HEAS Data Platform · Materials Science Database

CaHf

Alexandria ALEX

Alex-ID: agm004448601 · Space group: I-43m (#217)

Basic Information

Formula
CaHf
Alex-ID
agm004448601
Elements
2
Sites
16
Space group
I-43m (#217)
Crystal system
cubic
Volume
975.33
ų
Cell a
9.9171
Å
Cell b
9.9171
Å
Cell c
9.9171
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaHf
Ca
8.00 · 50.0%
Hf
8.00 · 50.0%

Energy & Stability

Energy above hull
1.2953
eV/atom
Formation energy
1.2953
eV/atom
Corrected total energy
-74.9184
eV
Raw total energy
-74.9184
eV

Electronic Structure

Indirect band gap
0.0185
eV
Direct band gap
0.0282
eV
DOS at Fermi level
26.4577
Total magnetisation
3.7472
μB

Additional Information

Prototype ID

AB_2161_spg217

Decomposition

Hf Ca

Computed at

2022-05-29 15:04:35.444021

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: agm004448601).

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 agm004448601
data_agm004448601
_cell_length_a     9.91708
_cell_length_b     9.91708
_cell_length_c     9.91708
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       975.32970
_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
  Ca1 Ca 0.20294 0.20294 0.20294 1.00000
  Ca2 Ca 0.20294 0.79706 0.79706 1.00000
  Ca3 Ca 0.79706 0.20294 0.79706 1.00000
  Ca4 Ca 0.79706 0.79706 0.20294 1.00000
  Ca5 Ca 0.70294 0.70294 0.70294 1.00000
  Ca6 Ca 0.70294 0.29706 0.29706 1.00000
  Ca7 Ca 0.29706 0.70294 0.29706 1.00000
  Ca8 Ca 0.29706 0.29706 0.70294 1.00000
  Hf1 Hf 0.40116 0.40116 0.40116 1.00000
  Hf2 Hf 0.40116 0.59884 0.59884 1.00000
  Hf3 Hf 0.59884 0.40116 0.59884 1.00000
  Hf4 Hf 0.59884 0.59884 0.40116 1.00000
  Hf5 Hf 0.90116 0.90116 0.90116 1.00000
  Hf6 Hf 0.90116 0.09884 0.09884 1.00000
  Hf7 Hf 0.09884 0.90116 0.09884 1.00000
  Hf8 Hf 0.09884 0.09884 0.90116 1.00000
Get direct link