Hf2CdH10(Se3O14)2

Alexandria ALEX

Alex-ID: agm006307159 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Hf2CdH10(Se3O14)2

Alex-ID

agm006307159

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

704.43

Å³

Cell a

5.4114

Cell b

9.3558

Cell c

14.0617

α angle

97.32

β angle

90.77

γ angle

93.74

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Hf2CdH10(Se3O14)2

2.00 · 4.3%

1.00 · 2.1%

10.00 · 21.3%

6.00 · 12.8%

28.00 · 59.6%

Energy & Stability

Energy above hull

0.0269

eV/atom

Formation energy

-1.5359

eV/atom

Corrected total energy

-285.1872

Raw total energy

-265.5231

Electronic Structure

Indirect band gap

2.2417

Direct band gap

2.2417

DOS at Fermi level

0.0000

Total magnetisation

0.0632

μB

Additional Information

Prototype ID

AB2C6D10E28_1_spg1

Decomposition

H10SeO8 H4SeO5 CdH2SeO5 Hf(SeO4)2

Computed at

2025-01-29 20:17:47

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: agm006307159).

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 agm006307159
data_agm006307159
_cell_length_a     5.41137
_cell_length_b     9.35583
_cell_length_c     14.06172
_cell_angle_alpha  97.32491
_cell_angle_beta   90.77460
_cell_angle_gamma  93.73804
_cell_volume       704.43078
_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 0.78610 0.90800 0.81773 1.00000
  Hf2 Hf 0.34850 0.18576 0.14777 1.00000
  Cd1 Cd 0.11103 0.72737 0.18897 1.00000
  H1 H 0.38374 0.59758 0.60634 1.00000
  H2 H 0.50316 0.30664 0.46924 1.00000
  H3 H 0.25716 0.74760 0.56587 1.00000
  H4 H 0.61063 0.14116 0.46058 1.00000
  H5 H 0.29017 0.59082 0.49316 1.00000
  H6 H 0.49380 0.21537 0.56767 1.00000
  H7 H 0.16260 0.39199 0.83099 1.00000
  H8 H 0.67736 0.54683 0.16015 1.00000
  H9 H 0.38784 0.39843 0.90226 1.00000
  H10 H 0.78425 0.54568 0.05576 1.00000
  Se1 Se 0.76752 0.60206 0.72954 1.00000
  Se2 Se 0.26262 0.42262 0.30257 1.00000
  Se3 Se 0.28208 0.02652 0.67490 1.00000
  Se4 Se 0.65235 0.94219 0.29371 1.00000
  Se5 Se 0.29396 0.86128 0.98587 1.00000
  Se6 Se 0.85998 0.26093 0.98847 1.00000
  O1 O 0.88812 0.76449 0.69715 1.00000
  O2 O 0.11831 0.25612 0.26873 1.00000
  O3 O 0.55267 0.52329 0.65105 1.00000
  O4 O 0.38512 0.43910 0.41220 1.00000
  O5 O 0.97818 0.49312 0.74920 1.00000
  O6 O 0.08029 0.55516 0.29316 1.00000
  O7 O 0.63562 0.69112 0.82958 1.00000
  O8 O 0.48109 0.40617 0.21460 1.00000
  O9 O 0.27605 0.91214 0.57530 1.00000
  O10 O 0.66399 0.99397 0.40985 1.00000
  O11 O 0.01152 0.03467 0.73216 1.00000
  O12 O 0.93495 0.92878 0.24864 1.00000
  O13 O 0.37349 0.19178 0.65595 1.00000
  O14 O 0.48023 0.78786 0.26567 1.00000
  O15 O 0.48050 0.97043 0.75649 1.00000
  O16 O 0.52360 0.07417 0.23923 1.00000
  O17 O 0.09923 0.84815 0.89235 1.00000
  O18 O 0.10796 0.28606 0.06466 1.00000
  O19 O 0.87445 0.12311 0.90405 1.00000
  O20 O 0.20299 0.99418 0.07008 1.00000
  O21 O 0.27398 0.71194 0.03730 1.00000
  O22 O 0.76854 0.41208 0.95769 1.00000
  O23 O 0.57790 0.91223 0.95474 1.00000
  O24 O 0.63743 0.20455 0.06531 1.00000
  O25 O 0.24314 0.33736 0.87645 1.00000
  O26 O 0.77228 0.60675 0.11868 1.00000
  O27 O 0.25088 0.63604 0.55852 1.00000
  O28 O 0.58762 0.23635 0.50446 1.00000

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