K2YbMoPO8
Alexandria ALEXAlex-ID: agm006229986 · Space group: Ibca (#73)
Basic Information
Formula
K2YbMoPO8
Alex-ID
agm006229986
Elements
5
Sites
52
Space group
Ibca (#73)
Crystal system
orthorhombic
Volume
862.49
ų
Cell a
12.2727
Å
Cell b
12.2727
Å
Cell c
12.2727
Å
α angle
146.99
°
β angle
119.60
°
γ angle
70.58
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K2YbMoPO8
K
8.00 · 15.4%
Yb
4.00 · 7.7%
Mo
4.00 · 7.7%
P
4.00 · 7.7%
O
32.00 · 61.5%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.6795
eV/atom
Corrected total energy
-377.8835
eV
Raw total energy
-341.2862
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
51.1704
Total magnetisation
4.2635
μB
Additional Information
Prototype ID
ABCD2E8_8_spg73
Decomposition
K2YbMoPO8
Computed at
2024-10-22 02:26:42
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: agm006229986).
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 agm006229986
data_agm006229986
_cell_length_a 12.27268
_cell_length_b 12.27268
_cell_length_c 12.27268
_cell_angle_alpha 146.99052
_cell_angle_beta 119.59886
_cell_angle_gamma 70.57910
_cell_volume 862.48750
_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
K1 K 0.73735 0.62795 0.05212 1.00000
K2 K 0.76265 0.81477 0.89060 1.00000
K3 K 0.23735 0.18523 0.10940 1.00000
K4 K 0.07583 0.68523 0.44788 1.00000
K5 K 0.92417 0.31477 0.55212 1.00000
K6 K 0.57583 0.12795 0.39060 1.00000
K7 K 0.42417 0.87205 0.60940 1.00000
K8 K 0.26265 0.37205 0.94788 1.00000
Yb1 Yb 0.67561 0.75000 0.42561 1.00000
Yb2 Yb 0.82439 0.25000 0.07439 1.00000
Yb3 Yb 0.17561 0.75000 0.92561 1.00000
Yb4 Yb 0.32439 0.25000 0.57439 1.00000
Mo1 Mo 0.58565 0.33565 0.25000 1.00000
Mo2 Mo 0.91435 0.16435 0.75000 1.00000
Mo3 Mo 0.41435 0.66435 0.75000 1.00000
Mo4 Mo 0.08565 0.83565 0.25000 1.00000
P1 P 0.92969 0.75000 0.67969 1.00000
P2 P 0.57031 0.25000 0.82031 1.00000
P3 P 0.07031 0.25000 0.32031 1.00000
P4 P 0.42969 0.75000 0.17969 1.00000
O1 O 0.15789 0.08565 0.22647 1.00000
O2 O 0.16560 0.09598 0.48894 1.00000
O3 O 0.64082 0.06858 0.72647 1.00000
O4 O 0.65789 0.43142 0.07224 1.00000
O5 O 0.34211 0.56858 0.92776 1.00000
O6 O 0.43400 0.20836 0.76492 1.00000
O7 O 0.66560 0.17666 0.06962 1.00000
O8 O 0.55656 0.29164 0.72564 1.00000
O9 O 0.44344 0.70836 0.27436 1.00000
O10 O 0.05656 0.33092 0.26492 1.00000
O11 O 0.34959 0.65968 0.57965 1.00000
O12 O 0.56600 0.79164 0.23508 1.00000
O13 O 0.85918 0.58565 0.42776 1.00000
O14 O 0.58003 0.76994 0.92035 1.00000
O15 O 0.84211 0.91435 0.77353 1.00000
O16 O 0.14082 0.41435 0.57224 1.00000
O17 O 0.41997 0.23006 0.07965 1.00000
O18 O 0.35918 0.93142 0.27353 1.00000
O19 O 0.60705 0.59598 0.43038 1.00000
O20 O 0.08003 0.15968 0.81009 1.00000
O21 O 0.93400 0.16908 0.22564 1.00000
O22 O 0.84959 0.26994 0.68991 1.00000
O23 O 0.94344 0.66908 0.73508 1.00000
O24 O 0.91997 0.84032 0.18991 1.00000
O25 O 0.39295 0.40402 0.56962 1.00000
O26 O 0.33440 0.82334 0.93038 1.00000
O27 O 0.10705 0.67666 0.01106 1.00000
O28 O 0.06600 0.83092 0.77436 1.00000
O29 O 0.83440 0.90402 0.51106 1.00000
O30 O 0.65041 0.34032 0.42035 1.00000
O31 O 0.89295 0.32334 0.98894 1.00000
O32 O 0.15041 0.73006 0.31009 1.00000
