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Ca4Hf3Zr(GeO5)4

Alexandria ALEX

Alex-ID: agm010998328 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Ca4Hf3Zr(GeO5)4
Alex-ID
agm010998328
Elements
5
Sites
32
Space group
P-1 (#2)
Crystal system
triclinic
Volume
434.96
ų
Cell a
6.8250
Å
Cell b
8.2709
Å
Cell c
8.3979
Å
α angle
113.03
°
β angle
87.92
°
γ angle
94.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4Hf3Zr(GeO5)4
Ca
4.00 · 12.5%
Hf
3.00 · 9.4%
Zr
1.00 · 3.1%
Ge
4.00 · 12.5%
O
20.00 · 62.5%

Energy & Stability

Energy above hull
0.0025
eV/atom
Formation energy
-3.2134
eV/atom
Corrected total energy
-266.8796
eV
Raw total energy
-252.8338
eV

Electronic Structure

Indirect band gap
3.7126
eV
Direct band gap
3.7455
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C4D4E20_1_spg2

Decomposition

CaGeO3 CaHfGeO5 ZrO2

Computed at

2024-07-25 15:38:12.230672

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: agm010998328).

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 agm010998328
data_agm010998328
_cell_length_a     6.82502
_cell_length_b     8.27092
_cell_length_c     8.39785
_cell_angle_alpha  113.02734
_cell_angle_beta   87.92163
_cell_angle_gamma  94.43432
_cell_volume       434.96303
_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 0.65787 0.47602 0.18488 1.00000
  Ca2 Ca 0.15500 0.97279 0.68509 1.00000
  Ca3 Ca 0.84500 0.02721 0.31491 1.00000
  Ca4 Ca 0.34213 0.52398 0.81512 1.00000
  Hf1 Hf 0.00000 0.50000 0.50000 1.00000
  Hf2 Hf 0.75004 0.25090 0.74968 1.00000
  Hf3 Hf 0.24996 0.74910 0.25032 1.00000
  Zr1 Zr 0.50000 0.00000 0.00000 1.00000
  Ge1 Ge 0.87210 0.69432 0.94507 1.00000
  Ge2 Ge 0.37023 0.19518 0.44664 1.00000
  Ge3 Ge 0.62977 0.80482 0.55336 1.00000
  Ge4 Ge 0.12790 0.30568 0.05493 1.00000
  O1 O 0.46073 0.84789 0.72648 1.00000
  O2 O 0.96151 0.34967 0.23064 1.00000
  O3 O 0.68540 0.51766 0.89222 1.00000
  O4 O 0.18593 0.01639 0.39341 1.00000
  O5 O 0.03849 0.65033 0.76936 1.00000
  O6 O 0.53927 0.15211 0.27352 1.00000
  O7 O 0.81407 0.98361 0.60659 1.00000
  O8 O 0.31460 0.48234 0.10778 1.00000
  O9 O 0.46195 0.20810 0.64837 1.00000
  O10 O 0.96296 0.70471 0.14637 1.00000
  O11 O 0.22250 0.09739 0.99252 1.00000
  O12 O 0.72815 0.59803 0.49269 1.00000
  O13 O 0.03704 0.29529 0.85363 1.00000
  O14 O 0.53805 0.79190 0.35163 1.00000
  O15 O 0.27185 0.40197 0.50731 1.00000
  O16 O 0.77750 0.90261 0.00748 1.00000
  O17 O 0.86077 0.29331 0.54195 1.00000
  O18 O 0.35918 0.79016 0.04129 1.00000
  O19 O 0.64082 0.20984 0.95871 1.00000
  O20 O 0.13923 0.70669 0.45805 1.00000
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