Hf(CO3)2

Alexandria ALEX

Alex-ID: agm075869892 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Hf(CO3)2

Alex-ID

agm075869892

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

336.50

Å³

Cell a

4.7251

Cell b

8.6184

Cell c

9.2764

α angle

117.02

β angle

89.69

γ angle

90.88

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Hf(CO3)2

3.00 · 11.1%

6.00 · 22.2%

18.00 · 66.7%

Energy & Stability

Energy above hull

0.0606

eV/atom

Formation energy

-2.4733

eV/atom

Corrected total energy

-241.2308

Raw total energy

-228.5896

Electronic Structure

Indirect band gap

3.6515

Direct band gap

3.7778

DOS at Fermi level

0.0000

Total magnetisation

-0.0001

μB

Additional Information

Prototype ID

AB2C6_6225_spg1

Decomposition

Hf(CO3)2

Computed at

2025-03-10 18:22:53

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: agm075869892).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm075869892
data_agm075869892
_cell_length_a     4.72508
_cell_length_b     8.61844
_cell_length_c     9.27642
_cell_angle_alpha  117.01633
_cell_angle_beta   89.68674
_cell_angle_gamma  90.87966
_cell_volume       336.49948
_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 0.39024 0.67393 0.31899 1.00000
  Hf2 Hf 0.65978 0.34012 0.68438 1.00000
  Hf3 Hf 0.98287 0.99488 0.00096 1.00000
  C1 C 0.50703 0.95825 0.20150 1.00000
  C2 C 0.46973 0.18536 0.91829 1.00000
  C3 C 0.45792 0.72315 0.82251 1.00000
  C4 C 0.17656 0.06982 0.53284 1.00000
  C5 C 0.87842 0.52466 0.05698 1.00000
  C6 C 0.87671 0.53714 0.46767 1.00000
  O1 O 0.69546 0.06134 0.18691 1.00000
  O2 O 0.71732 0.12375 0.91676 1.00000
  O3 O 0.70636 0.78259 0.88040 1.00000
  O4 O 0.25700 0.82663 0.82860 1.00000
  O5 O 0.27150 0.18295 0.01481 1.00000
  O6 O 0.24463 0.96287 0.16629 1.00000
  O7 O 0.58666 0.84753 0.24974 1.00000
  O8 O 0.66266 0.50676 0.13507 1.00000
  O9 O 0.67805 0.64153 0.47006 1.00000
  O10 O 0.40781 0.55838 0.75784 1.00000
  O11 O 0.41645 0.24930 0.82123 1.00000
  O12 O 0.37368 0.16876 0.51883 1.00000
  O13 O 0.21650 0.90533 0.48531 1.00000
  O14 O 0.10451 0.60480 0.13327 1.00000
  O15 O 0.11659 0.53700 0.40162 1.00000
  O16 O 0.83510 0.43383 0.53193 1.00000
  O17 O 0.87224 0.46453 0.90185 1.00000
  O18 O 0.93822 0.13482 0.59536 1.00000

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