Ho3GeAsO9
Alexandria ALEXAlex-ID: agm018466967 · Space group: P2_1/c (#14)
Basic Information
Formula
Ho3GeAsO9
Alex-ID
agm018466967
Elements
4
Sites
56
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
723.77
ų
Cell a
6.8684
Å
Cell b
12.1343
Å
Cell c
9.5685
Å
α angle
90.00
°
β angle
114.83
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ho3GeAsO9
Ho
12.00 · 21.4%
Ge
4.00 · 7.1%
As
4.00 · 7.1%
O
36.00 · 64.3%
Energy & Stability
Energy above hull
0.0109
eV/atom
Formation energy
-3.1413
eV/atom
Corrected total energy
-446.4167
eV
Raw total energy
-421.1343
eV
Electronic Structure
Indirect band gap
3.7109
eV
Direct band gap
3.7966
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0013
μB
Additional Information
Prototype ID
ABC3D9_34_spg14
Decomposition
Ho2GeO5 HoAsO4
Computed at
2024-12-04 08:07:31
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: agm018466967).
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 agm018466967
data_agm018466967
_cell_length_a 6.86841
_cell_length_b 12.13428
_cell_length_c 9.56846
_cell_angle_alpha 90.00000
_cell_angle_beta 114.82553
_cell_angle_gamma 90.00000
_cell_volume 723.77279
_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 0.12848 0.60455 0.62518 1.00000
Ho2 Ho 0.87152 0.10455 0.87482 1.00000
Ho3 Ho 0.87152 0.39545 0.37482 1.00000
Ho4 Ho 0.12848 0.89545 0.12518 1.00000
Ho5 Ho 0.90128 0.86279 0.65995 1.00000
Ho6 Ho 0.09872 0.36279 0.84005 1.00000
Ho7 Ho 0.09872 0.13721 0.34005 1.00000
Ho8 Ho 0.90128 0.63721 0.15995 1.00000
Ho9 Ho 0.55405 0.63245 0.38468 1.00000
Ho10 Ho 0.44595 0.13245 0.11532 1.00000
Ho11 Ho 0.44595 0.36755 0.61532 1.00000
Ho12 Ho 0.55405 0.86755 0.88468 1.00000
Ge1 Ge 0.30689 0.40123 0.25152 1.00000
Ge2 Ge 0.69311 0.90123 0.24848 1.00000
Ge3 Ge 0.69311 0.59877 0.74848 1.00000
Ge4 Ge 0.30689 0.09877 0.75152 1.00000
As1 As 0.28558 0.66070 0.98459 1.00000
As2 As 0.71442 0.16070 0.51541 1.00000
As3 As 0.71442 0.33930 0.01541 1.00000
As4 As 0.28558 0.83930 0.48459 1.00000
O1 O 0.67815 0.82854 0.40090 1.00000
O2 O 0.32185 0.32854 0.09910 1.00000
O3 O 0.32185 0.17146 0.59910 1.00000
O4 O 0.67815 0.67146 0.90090 1.00000
O5 O 0.43081 0.57526 0.59179 1.00000
O6 O 0.56919 0.07526 0.90821 1.00000
O7 O 0.56919 0.42474 0.40821 1.00000
O8 O 0.43081 0.92474 0.09179 1.00000
O9 O 0.88113 0.58017 0.38469 1.00000
O10 O 0.11887 0.08017 0.11531 1.00000
O11 O 0.11887 0.41983 0.61531 1.00000
O12 O 0.88113 0.91983 0.88469 1.00000
O13 O 0.81990 0.66984 0.64292 1.00000
O14 O 0.18010 0.16984 0.85708 1.00000
O15 O 0.18010 0.33016 0.35708 1.00000
O16 O 0.81990 0.83016 0.14292 1.00000
O17 O 0.53060 0.65742 0.13956 1.00000
O18 O 0.46940 0.15742 0.36044 1.00000
O19 O 0.46940 0.34258 0.86044 1.00000
O20 O 0.53060 0.84258 0.63956 1.00000
O21 O 0.21185 0.95967 0.38209 1.00000
O22 O 0.78815 0.45967 0.11791 1.00000
O23 O 0.78815 0.04033 0.61791 1.00000
O24 O 0.21185 0.54033 0.88209 1.00000
O25 O 0.26887 0.74798 0.83574 1.00000
O26 O 0.73113 0.24798 0.66426 1.00000
O27 O 0.73113 0.25202 0.16426 1.00000
O28 O 0.26887 0.75202 0.33574 1.00000
O29 O 0.09702 0.71650 0.03531 1.00000
O30 O 0.90298 0.21650 0.46469 1.00000
O31 O 0.90298 0.28350 0.96469 1.00000
O32 O 0.09702 0.78350 0.53531 1.00000
O33 O 0.22239 0.95993 0.72386 1.00000
O34 O 0.77761 0.45993 0.77614 1.00000
O35 O 0.77761 0.04007 0.27614 1.00000
O36 O 0.22239 0.54007 0.22386 1.00000
