Ca10HoSc4(WO6)5
Alexandria ALEXAlex-ID: agm011107481 · Space group: P-1 (#2)
Basic Information
Formula
Ca10HoSc4(WO6)5
Alex-ID
agm011107481
Elements
5
Sites
50
Space group
P-1 (#2)
Crystal system
triclinic
Volume
643.93
ų
Cell a
5.6626
Å
Cell b
5.6495
Å
Cell c
23.5350
Å
α angle
91.03
°
β angle
96.96
°
γ angle
120.09
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ca10HoSc4(WO6)5
Ca
10.00 · 20.0%
Ho
1.00 · 2.0%
Sc
4.00 · 8.0%
W
5.00 · 10.0%
O
30.00 · 60.0%
Energy & Stability
Energy above hull
0.0383
eV/atom
Formation energy
-3.1674
eV/atom
Corrected total energy
-421.8081
eV
Raw total energy
-378.9844
eV
Electronic Structure
Indirect band gap
2.0085
eV
Direct band gap
2.1028
eV
DOS at Fermi level
0.0000
Total magnetisation
5.0000
μB
Additional Information
Prototype ID
AB4C5D10E30_4_spg2
Decomposition
CaWO4 Ho2WO6 Ca3WO6 Sc2O3 W
Computed at
2024-11-11 20:19:30.790429
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: agm011107481).
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 agm011107481
data_agm011107481
_cell_length_a 5.66263
_cell_length_b 5.64947
_cell_length_c 23.53498
_cell_angle_alpha 91.02991
_cell_angle_beta 96.95906
_cell_angle_gamma 120.08842
_cell_volume 643.93088
_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 0.02213 0.24848 0.74771 1.00000
Ca2 Ca 0.63260 0.05567 0.15565 1.00000
Ca3 Ca 0.22658 0.85073 0.54979 1.00000
Ca4 Ca 0.83083 0.64988 0.94505 1.00000
Ca5 Ca 0.42845 0.45114 0.35123 1.00000
Ca6 Ca 0.36740 0.94433 0.84435 1.00000
Ca7 Ca 0.97787 0.75152 0.25229 1.00000
Ca8 Ca 0.57155 0.54886 0.64877 1.00000
Ca9 Ca 0.16917 0.35012 0.05495 1.00000
Ca10 Ca 0.77342 0.14927 0.45021 1.00000
Ho1 Ho 0.50000 0.00000 0.00000 1.00000
Sc1 Sc 0.69486 0.59774 0.79759 1.00000
Sc2 Sc 0.89905 0.19951 0.59888 1.00000
Sc3 Sc 0.10095 0.80049 0.40112 1.00000
Sc4 Sc 0.30514 0.40226 0.20241 1.00000
W1 W 0.10051 0.29769 0.89687 1.00000
W2 W 0.70345 0.10159 0.30211 1.00000
W3 W 0.29655 0.89841 0.69789 1.00000
W4 W 0.89949 0.70231 0.10313 1.00000
W5 W 0.50000 0.50000 0.50000 1.00000
O1 O 0.44282 0.66555 0.73562 1.00000
O2 O 0.05229 0.47243 0.14072 1.00000
O3 O 0.64699 0.26653 0.53709 1.00000
O4 O 0.24133 0.05734 0.93092 1.00000
O5 O 0.84869 0.86722 0.33926 1.00000
O6 O 0.94771 0.52757 0.85928 1.00000
O7 O 0.55718 0.33445 0.26438 1.00000
O8 O 0.15131 0.13278 0.66074 1.00000
O9 O 0.75867 0.94266 0.06908 1.00000
O10 O 0.35301 0.73347 0.46291 1.00000
O11 O 0.54832 0.96301 0.63767 1.00000
O12 O 0.74898 0.56316 0.43927 1.00000
O13 O 0.95681 0.16805 0.24203 1.00000
O14 O 0.12438 0.75086 0.03880 1.00000
O15 O 0.34209 0.35849 0.83449 1.00000
O16 O 0.04319 0.83195 0.75797 1.00000
O17 O 0.25102 0.43684 0.56073 1.00000
O18 O 0.45168 0.03699 0.36233 1.00000
O19 O 0.65791 0.64151 0.16551 1.00000
O20 O 0.87562 0.24914 0.96120 1.00000
O21 O 0.00238 0.56783 0.65065 1.00000
O22 O 0.20468 0.16860 0.45309 1.00000
O23 O 0.40962 0.77199 0.25453 1.00000
O24 O 0.59451 0.37490 0.05720 1.00000
O25 O 0.79939 0.96590 0.85004 1.00000
O26 O 0.40549 0.62510 0.94280 1.00000
O27 O 0.59038 0.22801 0.74547 1.00000
O28 O 0.79532 0.83140 0.54691 1.00000
O29 O 0.99762 0.43217 0.34935 1.00000
O30 O 0.20061 0.03410 0.14996 1.00000
