Ho(AsO3)3
Alexandria ALEXAlex-ID: agm012870801 · Space group: P2_1/m (#11)
Basic Information
Formula
Ho(AsO3)3
Alex-ID
agm012870801
Elements
3
Sites
52
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
876.16
ų
Cell a
7.3547
Å
Cell b
10.3614
Å
Cell c
11.5028
Å
α angle
90.00
°
β angle
91.74
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ho(AsO3)3
Ho
4.00 · 7.7%
As
12.00 · 23.1%
O
36.00 · 69.2%
Energy & Stability
Energy above hull
0.0102
eV/atom
Formation energy
-2.1483
eV/atom
Corrected total energy
-364.3144
eV
Raw total energy
-339.0319
eV
Electronic Structure
Indirect band gap
3.1310
eV
Direct band gap
3.1310
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0004
μB
Additional Information
Prototype ID
AB3C9_41_spg11
Decomposition
As2O5 HoAsO4
Computed at
2025-03-23 07:43:13
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: agm012870801).
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 agm012870801
data_agm012870801
_cell_length_a 7.35465
_cell_length_b 10.36138
_cell_length_c 11.50278
_cell_angle_alpha 90.00000
_cell_angle_beta 91.73653
_cell_angle_gamma 90.00000
_cell_volume 876.15935
_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 0.17522 0.25000 0.96103 1.00000
Ho2 Ho 0.32057 0.25000 0.48390 1.00000
Ho3 Ho 0.67943 0.75000 0.51610 1.00000
Ho4 Ho 0.82478 0.75000 0.03897 1.00000
As1 As 0.68933 0.25000 0.87752 1.00000
As2 As 0.67814 0.95911 0.78443 1.00000
As3 As 0.67814 0.54089 0.78443 1.00000
As4 As 0.16528 0.75000 0.59291 1.00000
As5 As 0.26221 0.01445 0.73102 1.00000
As6 As 0.26221 0.48555 0.73102 1.00000
As7 As 0.83472 0.25000 0.40709 1.00000
As8 As 0.73779 0.98555 0.26898 1.00000
As9 As 0.73779 0.51445 0.26898 1.00000
As10 As 0.32186 0.04089 0.21557 1.00000
As11 As 0.32186 0.45911 0.21557 1.00000
As12 As 0.31067 0.75000 0.12248 1.00000
O1 O 0.47869 0.25000 0.92778 1.00000
O2 O 0.86792 0.25000 0.97084 1.00000
O3 O 0.78646 0.90158 0.90289 1.00000
O4 O 0.78646 0.59842 0.90289 1.00000
O5 O 0.44234 0.94084 0.81517 1.00000
O6 O 0.44234 0.55916 0.81517 1.00000
O7 O 0.71970 0.89892 0.65383 1.00000
O8 O 0.71970 0.60108 0.65383 1.00000
O9 O 0.71145 0.12738 0.76904 1.00000
O10 O 0.71145 0.37262 0.76904 1.00000
O11 O 0.13722 0.09814 0.82330 1.00000
O12 O 0.13722 0.40186 0.82330 1.00000
O13 O 0.12573 0.87953 0.69253 1.00000
O14 O 0.12573 0.62047 0.69253 1.00000
O15 O 0.34272 0.09015 0.61482 1.00000
O16 O 0.34272 0.40985 0.61482 1.00000
O17 O 0.98832 0.75000 0.49867 1.00000
O18 O 0.37875 0.75000 0.54801 1.00000
O19 O 0.01168 0.25000 0.50133 1.00000
O20 O 0.62125 0.25000 0.45199 1.00000
O21 O 0.87427 0.12047 0.30747 1.00000
O22 O 0.87427 0.37953 0.30747 1.00000
O23 O 0.65728 0.90985 0.38518 1.00000
O24 O 0.65728 0.59015 0.38518 1.00000
O25 O 0.86278 0.90186 0.17670 1.00000
O26 O 0.86278 0.59814 0.17670 1.00000
O27 O 0.55766 0.05916 0.18483 1.00000
O28 O 0.55766 0.44084 0.18483 1.00000
O29 O 0.28030 0.10108 0.34617 1.00000
O30 O 0.28030 0.39892 0.34617 1.00000
O31 O 0.21354 0.09842 0.09711 1.00000
O32 O 0.21354 0.40158 0.09711 1.00000
O33 O 0.28855 0.87262 0.23096 1.00000
O34 O 0.28855 0.62738 0.23096 1.00000
O35 O 0.13208 0.75000 0.02916 1.00000
O36 O 0.52131 0.75000 0.07222 1.00000
