Zr2P6RuO21
Alexandria ALEXAlex-ID: agm020375281 · Space group: P2_1/c (#14)
Basic Information
Formula
Zr2P6RuO21
Alex-ID
agm020375281
Elements
4
Sites
60
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
857.19
ų
Cell a
8.1550
Å
Cell b
6.6504
Å
Cell c
17.0911
Å
α angle
67.63
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Zr2P6RuO21
Zr
4.00 · 6.7%
P
12.00 · 20.0%
Ru
2.00 · 3.3%
O
42.00 · 70.0%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.8043
eV/atom
Corrected total energy
-494.1653
eV
Raw total energy
-464.6691
eV
Electronic Structure
Indirect band gap
0.1109
eV
Direct band gap
0.1595
eV
DOS at Fermi level
9.1850
Total magnetisation
4.0000
μB
Additional Information
Prototype ID
AB2C6D21_0_spg14
Decomposition
Zr2P6RuO21
Computed at
2024-10-31 10:48:47.773647
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: agm020375281).
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 agm020375281
data_agm020375281
_cell_length_a 8.15500
_cell_length_b 6.65040
_cell_length_c 17.09113
_cell_angle_alpha 67.63419
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 857.19188
_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
Zr1 Zr 0.97985 0.70596 0.83326 1.00000
Zr2 Zr 0.52015 0.70596 0.33326 1.00000
Zr3 Zr 0.47985 0.29404 0.66674 1.00000
Zr4 Zr 0.02015 0.29404 0.16674 1.00000
P1 P 0.87983 0.80263 0.01476 1.00000
P2 P 0.09833 0.55097 0.66095 1.00000
P3 P 0.89542 0.17821 0.65396 1.00000
P4 P 0.10458 0.82179 0.34604 1.00000
P5 P 0.40167 0.55097 0.16095 1.00000
P6 P 0.39542 0.82179 0.84604 1.00000
P7 P 0.62017 0.80263 0.51476 1.00000
P8 P 0.12017 0.19737 0.98524 1.00000
P9 P 0.59833 0.44903 0.83905 1.00000
P10 P 0.90167 0.44903 0.33905 1.00000
P11 P 0.37983 0.19737 0.48524 1.00000
P12 P 0.60458 0.17821 0.15396 1.00000
Ru1 Ru 0.00000 0.00000 0.50000 1.00000
Ru2 Ru 0.50000 0.00000 0.00000 1.00000
O1 O 0.44414 0.62401 0.23260 1.00000
O2 O 0.21066 0.80769 0.86073 1.00000
O3 O 0.28498 0.14688 0.95341 1.00000
O4 O 0.05707 0.58130 0.35196 1.00000
O5 O 0.25414 0.40043 0.18266 1.00000
O6 O 0.56010 0.02043 0.24300 1.00000
O7 O 0.94414 0.37599 0.26740 1.00000
O8 O 0.62707 0.25592 0.92320 1.00000
O9 O 0.06010 0.97957 0.25700 1.00000
O10 O 0.55707 0.41870 0.14804 1.00000
O11 O 0.55586 0.37599 0.76740 1.00000
O12 O 0.93990 0.02043 0.74300 1.00000
O13 O 0.05586 0.62401 0.73260 1.00000
O14 O 0.95778 0.60703 0.08378 1.00000
O15 O 0.54222 0.60703 0.58378 1.00000
O16 O 0.43990 0.97957 0.75700 1.00000
O17 O 0.50329 0.13874 0.08555 1.00000
O18 O 0.87293 0.25592 0.42320 1.00000
O19 O 0.75414 0.59957 0.31734 1.00000
O20 O 0.37293 0.74408 0.07680 1.00000
O21 O 0.12872 0.22290 0.07004 1.00000
O22 O 0.71502 0.85312 0.04659 1.00000
O23 O 0.62872 0.77710 0.42996 1.00000
O24 O 0.78498 0.85312 0.54659 1.00000
O25 O 0.21502 0.14688 0.45341 1.00000
O26 O 0.44293 0.58130 0.85196 1.00000
O27 O 0.49671 0.86126 0.91445 1.00000
O28 O 0.78934 0.19231 0.13927 1.00000
O29 O 0.71066 0.19231 0.63927 1.00000
O30 O 0.99671 0.13874 0.58555 1.00000
O31 O 0.74586 0.59957 0.81734 1.00000
O32 O 0.24586 0.40043 0.68266 1.00000
O33 O 0.94293 0.41870 0.64804 1.00000
O34 O 0.87128 0.77710 0.92996 1.00000
O35 O 0.28934 0.80769 0.36073 1.00000
O36 O 0.00329 0.86126 0.41445 1.00000
O37 O 0.12707 0.74408 0.57680 1.00000
O38 O 0.04222 0.39297 0.91622 1.00000
O39 O 0.00000 0.00000 0.00000 1.00000
O40 O 0.37128 0.22290 0.57004 1.00000
O41 O 0.50000 0.00000 0.50000 1.00000
O42 O 0.45778 0.39297 0.41622 1.00000
