Sr10Y4Ho(MoO6)5
Alexandria ALEXAlex-ID: agm011088569 · Space group: P-1 (#2)
Basic Information
Formula
Sr10Y4Ho(MoO6)5
Alex-ID
agm011088569
Elements
5
Sites
50
Space group
P-1 (#2)
Crystal system
triclinic
Volume
721.97
ų
Cell a
5.8464
Å
Cell b
5.9358
Å
Cell c
24.3321
Å
α angle
82.74
°
β angle
81.82
°
γ angle
59.95
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Sr10Y4Ho(MoO6)5
Sr
10.00 · 20.0%
Y
4.00 · 8.0%
Ho
1.00 · 2.0%
Mo
5.00 · 10.0%
O
30.00 · 60.0%
Energy & Stability
Energy above hull
0.0047
eV/atom
Formation energy
-3.1209
eV/atom
Corrected total energy
-406.2712
eV
Raw total energy
-367.5476
eV
Electronic Structure
Indirect band gap
1.2458
eV
Direct band gap
1.2607
eV
DOS at Fermi level
-0.0033
Total magnetisation
5.0000
μB
Additional Information
Prototype ID
AB4C5D10E30_4_spg2
Decomposition
Sr2YMoO6 Sr2HoMoO6
Computed at
2024-12-25 11:56:09
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: agm011088569).
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 agm011088569
data_agm011088569
_cell_length_a 5.84638
_cell_length_b 5.93575
_cell_length_c 24.33208
_cell_angle_alpha 82.73624
_cell_angle_beta 81.81955
_cell_angle_gamma 59.95220
_cell_volume 721.96913
_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 0.74704 0.26917 0.75069 1.00000
Sr2 Sr 0.94801 0.46913 0.14982 1.00000
Sr3 Sr 0.14704 0.66919 0.55046 1.00000
Sr4 Sr 0.34701 0.86777 0.95096 1.00000
Sr5 Sr 0.54746 0.06895 0.35033 1.00000
Sr6 Sr 0.05199 0.53087 0.85018 1.00000
Sr7 Sr 0.25296 0.73083 0.24931 1.00000
Sr8 Sr 0.45254 0.93105 0.64967 1.00000
Sr9 Sr 0.65299 0.13223 0.04904 1.00000
Sr10 Sr 0.85296 0.33081 0.44954 1.00000
Y1 Y 0.39977 0.90006 0.80025 1.00000
Y2 Y 0.79973 0.30016 0.60012 1.00000
Y3 Y 0.20027 0.69984 0.39988 1.00000
Y4 Y 0.60023 0.09994 0.19975 1.00000
Ho1 Ho 0.00000 0.50000 0.00000 1.00000
Mo1 Mo 0.69954 0.19942 0.90037 1.00000
Mo2 Mo 0.90018 0.39990 0.29979 1.00000
Mo3 Mo 0.09982 0.60010 0.70021 1.00000
Mo4 Mo 0.30046 0.80058 0.09963 1.00000
Mo5 Mo 0.50000 0.00000 0.50000 1.00000
O1 O 0.31600 0.71022 0.73788 1.00000
O2 O 0.51644 0.91018 0.13741 1.00000
O3 O 0.71564 0.11009 0.53783 1.00000
O4 O 0.91375 0.31051 0.93862 1.00000
O5 O 0.11607 0.51003 0.33756 1.00000
O6 O 0.48356 0.08982 0.86259 1.00000
O7 O 0.68400 0.28978 0.26212 1.00000
O8 O 0.88393 0.48997 0.66244 1.00000
O9 O 0.08625 0.68949 0.06138 1.00000
O10 O 0.28436 0.88991 0.46217 1.00000
O11 O 0.02647 0.90263 0.64201 1.00000
O12 O 0.42737 0.30231 0.44177 1.00000
O13 O 0.82709 0.70224 0.24154 1.00000
O14 O 0.22501 0.10540 0.04188 1.00000
O15 O 0.62586 0.50264 0.84235 1.00000
O16 O 0.17291 0.29776 0.75846 1.00000
O17 O 0.57263 0.69769 0.55823 1.00000
O18 O 0.97353 0.09737 0.35799 1.00000
O19 O 0.37414 0.49736 0.15765 1.00000
O20 O 0.77499 0.89460 0.95812 1.00000
O21 O 0.41928 0.37407 0.65425 1.00000
O22 O 0.82007 0.77372 0.45420 1.00000
O23 O 0.21957 0.17399 0.25380 1.00000
O24 O 0.62125 0.57588 0.05362 1.00000
O25 O 0.01913 0.97455 0.85439 1.00000
O26 O 0.37875 0.42412 0.94638 1.00000
O27 O 0.78043 0.82601 0.74620 1.00000
O28 O 0.17993 0.22628 0.54580 1.00000
O29 O 0.58072 0.62593 0.34575 1.00000
O30 O 0.98087 0.02545 0.14561 1.00000
