Sr4CeHf3(GeO5)4

Alexandria ALEX

Alex-ID: agm010997684 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Sr4CeHf3(GeO5)4

Alex-ID

agm010997684

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

471.81

Å³

Cell a

7.1067

Cell b

8.4899

Cell c

8.4514

α angle

68.11

β angle

85.99

γ angle

87.07

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sr4CeHf3(GeO5)4

4.00 · 12.5%

1.00 · 3.1%

3.00 · 9.4%

4.00 · 12.5%

20.00 · 62.5%

Energy & Stability

Energy above hull

0.0162

eV/atom

Formation energy

-3.2132

eV/atom

Corrected total energy

-263.0073

Raw total energy

-248.9615

Electronic Structure

Indirect band gap

2.3773

Direct band gap

2.3782

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB3C4D4E20_1_spg2

Decomposition

SrHfGeO5 CeO2 SrGeO3

Computed at

2024-12-28 16:25:43

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: agm010997684).

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 agm010997684
data_agm010997684
_cell_length_a     7.10672
_cell_length_b     8.48988
_cell_length_c     8.45138
_cell_angle_alpha  68.10820
_cell_angle_beta   85.98750
_cell_angle_gamma  87.06779
_cell_volume       471.81283
_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
  Sr1 Sr 0.63169 0.20268 0.53741 1.00000
  Sr2 Sr 0.11256 0.70724 0.04894 1.00000
  Sr3 Sr 0.88744 0.29276 0.95106 1.00000
  Sr4 Sr 0.36831 0.79732 0.46259 1.00000
  Ce1 Ce 0.50000 0.00000 0.00000 1.00000
  Hf1 Hf 0.00000 0.50000 0.50000 1.00000
  Hf2 Hf 0.75027 0.74466 0.74704 1.00000
  Hf3 Hf 0.24973 0.25534 0.25296 1.00000
  Ge1 Ge 0.88463 0.94108 0.31063 1.00000
  Ge2 Ge 0.37709 0.44777 0.80349 1.00000
  Ge3 Ge 0.62291 0.55223 0.19651 1.00000
  Ge4 Ge 0.11537 0.05892 0.68937 1.00000
  O1 O 0.44981 0.71657 0.17008 1.00000
  O2 O 0.95338 0.23651 0.64780 1.00000
  O3 O 0.71063 0.89832 0.48381 1.00000
  O4 O 0.21380 0.39946 0.98654 1.00000
  O5 O 0.04662 0.76349 0.35220 1.00000
  O6 O 0.55019 0.28343 0.82992 1.00000
  O7 O 0.78620 0.60054 0.01346 1.00000
  O8 O 0.28937 0.10168 0.51619 1.00000
  O9 O 0.47842 0.64713 0.76667 1.00000
  O10 O 0.98637 0.14026 0.27572 1.00000
  O11 O 0.20749 0.02258 0.88948 1.00000
  O12 O 0.73970 0.51434 0.38777 1.00000
  O13 O 0.01363 0.85974 0.72428 1.00000
  O14 O 0.52158 0.35287 0.23333 1.00000
  O15 O 0.26030 0.48566 0.61223 1.00000
  O16 O 0.79251 0.97742 0.11052 1.00000
  O17 O 0.87193 0.55056 0.69757 1.00000
  O18 O 0.37676 0.05275 0.20821 1.00000
  O19 O 0.62324 0.94725 0.79179 1.00000
  O20 O 0.12807 0.44944 0.30243 1.00000

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