Navigation

HEAS Data Platform · Materials Science Database

Ca2Hf2Ge2H

Alexandria ALEX

Alex-ID: agm006557282 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ca2Hf2Ge2H
Alex-ID
agm006557282
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
145.64
ų
Cell a
8.5009
Å
Cell b
8.5009
Å
Cell c
8.5009
Å
α angle
150.83
°
β angle
150.83
°
γ angle
41.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Hf2Ge2H
Ca
2.00 · 28.6%
Hf
2.00 · 28.6%
Ge
2.00 · 28.6%
H
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0707
eV/atom
Formation energy
-0.5950
eV/atom
Corrected total energy
-40.5504
eV
Raw total energy
-40.5503
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2275
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_520_spg69

Decomposition

Ca5Ge3H Hf4Ge2H Ca2Ge CaH2

Computed at

2024-03-01 03:33:55.596465

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: agm006557282).

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 agm006557282
data_agm006557282
_cell_length_a     8.50092
_cell_length_b     8.50092
_cell_length_c     8.50092
_cell_angle_alpha  150.82587
_cell_angle_beta   150.82587
_cell_angle_gamma  41.73045
_cell_volume       145.64202
_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 0.17734 0.17734 0.00000 1.00000
  Ca2 Ca 0.82266 0.82266 0.00000 1.00000
  Hf1 Hf 0.00000 0.50000 0.50000 1.00000
  Hf2 Hf 0.50000 0.00000 0.50000 1.00000
  Ge1 Ge 0.37799 0.37799 0.00000 1.00000
  Ge2 Ge 0.62201 0.62201 0.00000 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
Get direct link