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HoFeGe2O7

Alexandria ALEX

Alex-ID: agm005288656 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
HoFeGe2O7
Alex-ID
agm005288656
Elements
4
Sites
22
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
281.09
ų
Cell a
6.9442
Å
Cell b
6.9442
Å
Cell c
6.6959
Å
α angle
69.34
°
β angle
69.34
°
γ angle
77.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoFeGe2O7
Ho
2.00 · 9.1%
Fe
2.00 · 9.1%
Ge
4.00 · 18.2%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.5315
eV/atom
Corrected total energy
-169.6591
eV
Raw total energy
-154.3610
eV

Electronic Structure

Indirect band gap
2.6223
eV
Direct band gap
2.6395
eV
DOS at Fermi level
0.0000
Total magnetisation
9.9685
μB

Additional Information

Prototype ID

ABC2D7_59_spg12

Decomposition

HoFeGe2O7

Computed at

2023-05-09 04:47:41.880835

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: agm005288656).

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 agm005288656
data_agm005288656
_cell_length_a     6.94422
_cell_length_b     6.94422
_cell_length_c     6.69586
_cell_angle_alpha  69.33920
_cell_angle_beta   69.33920
_cell_angle_gamma  77.44210
_cell_volume       281.09476
_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
  Ho1 Ho 0.29460 0.70540 0.50000 1.00000
  Ho2 Ho 0.70540 0.29460 0.50000 1.00000
  Fe1 Fe 0.80368 0.19632 0.00000 1.00000
  Fe2 Fe 0.19632 0.80368 0.00000 1.00000
  Ge1 Ge 0.28212 0.28212 0.01431 1.00000
  Ge2 Ge 0.71788 0.71788 0.98569 1.00000
  Ge3 Ge 0.80298 0.80298 0.42328 1.00000
  Ge4 Ge 0.19702 0.19702 0.57672 1.00000
  O1 O 0.81397 0.81397 0.68807 1.00000
  O2 O 0.18603 0.18603 0.31193 1.00000
  O3 O 0.86515 0.86515 0.04285 1.00000
  O4 O 0.13485 0.13485 0.95715 1.00000
  O5 O 0.36888 0.36888 0.53225 1.00000
  O6 O 0.63112 0.63112 0.46775 1.00000
  O7 O 0.22525 0.55370 0.90053 1.00000
  O8 O 0.77475 0.44630 0.09947 1.00000
  O9 O 0.44630 0.77475 0.09947 1.00000
  O10 O 0.55370 0.22525 0.90053 1.00000
  O11 O 0.71403 0.06857 0.33048 1.00000
  O12 O 0.28597 0.93143 0.66952 1.00000
  O13 O 0.93143 0.28597 0.66952 1.00000
  O14 O 0.06857 0.71403 0.33048 1.00000
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