Si2Mo4P6O25
Alexandria ALEXAlex-ID: agm005288680 · Space group: P-3 (#147)
Basic Information
Formula
Si2Mo4P6O25
Alex-ID
agm005288680
Elements
4
Sites
111
Space group
P-3 (#147)
Crystal system
trigonal
Volume
1,537.72
ų
Cell a
14.8907
Å
Cell b
14.8907
Å
Cell c
8.0078
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Si2Mo4P6O25
Si
6.00 · 5.4%
Mo
12.00 · 10.8%
P
18.00 · 16.2%
O
75.00 · 67.6%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.6576
eV/atom
Corrected total energy
-926.7451
eV
Raw total energy
-831.7013
eV
Electronic Structure
Indirect band gap
3.5570
eV
Direct band gap
3.6334
eV
DOS at Fermi level
0.0000
Total magnetisation
36.0000
μB
Additional Information
Prototype ID
A2B4C6D25_0_spg147
Decomposition
Si2Mo4P6O25
Computed at
2023-05-03 10:37:54.249628
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: agm005288680).
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 agm005288680
data_agm005288680
_cell_length_a 14.89073
_cell_length_b 14.89073
_cell_length_c 8.00783
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 1537.72084
_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
Si1 Si 0.00000 0.00000 0.30050 1.00000
Si2 Si 0.33333 0.66667 0.19817 1.00000
Si3 Si 0.33333 0.66667 0.79932 1.00000
Si4 Si 0.66667 0.33333 0.20068 1.00000
Si5 Si 0.66667 0.33333 0.80183 1.00000
Si6 Si 0.00000 0.00000 0.69950 1.00000
Mo1 Mo 0.00041 0.66235 0.05050 1.00000
Mo2 Mo 0.67189 0.00205 0.44475 1.00000
Mo3 Mo 0.66235 0.66194 0.94950 1.00000
Mo4 Mo 0.00205 0.33016 0.55525 1.00000
Mo5 Mo 0.66194 0.99959 0.05050 1.00000
Mo6 Mo 0.66984 0.67189 0.55525 1.00000
Mo7 Mo 0.99959 0.33765 0.94950 1.00000
Mo8 Mo 0.33016 0.32811 0.44475 1.00000
Mo9 Mo 0.32811 0.99795 0.55525 1.00000
Mo10 Mo 0.33806 0.00041 0.94950 1.00000
Mo11 Mo 0.33765 0.33806 0.05050 1.00000
Mo12 Mo 0.99795 0.66984 0.44475 1.00000
P1 P 0.42756 0.89821 0.25408 1.00000
P2 P 0.10179 0.52935 0.25408 1.00000
P3 P 0.76794 0.86235 0.24863 1.00000
P4 P 0.47065 0.57244 0.25408 1.00000
P5 P 0.86235 0.09442 0.75137 1.00000
P6 P 0.23206 0.13765 0.75137 1.00000
P7 P 0.76002 0.56529 0.25229 1.00000
P8 P 0.90558 0.76794 0.75137 1.00000
P9 P 0.23998 0.43471 0.74771 1.00000
P10 P 0.57244 0.10179 0.74592 1.00000
P11 P 0.13765 0.90558 0.24863 1.00000
P12 P 0.80527 0.23998 0.25229 1.00000
P13 P 0.56529 0.80527 0.74771 1.00000
P14 P 0.09442 0.23206 0.24863 1.00000
P15 P 0.89821 0.47065 0.74592 1.00000
P16 P 0.52935 0.42756 0.74592 1.00000
P17 P 0.43471 0.19473 0.25229 1.00000
P18 P 0.19473 0.76002 0.74771 1.00000
O1 O 0.47619 0.38533 0.91299 1.00000
O2 O 0.27811 0.41014 0.58904 1.00000
O3 O 0.40690 0.78308 0.27023 1.00000
O4 O 0.91690 0.53627 0.59204 1.00000
O5 O 0.78308 0.37618 0.72977 1.00000
O6 O 0.08310 0.46373 0.40796 1.00000
O7 O 0.62382 0.40690 0.72977 1.00000
O8 O 0.61467 0.09086 0.91299 1.00000
O9 O 0.91814 0.21593 0.75536 1.00000
O10 O 0.95532 0.07185 0.77243 1.00000
O11 O 0.72189 0.58986 0.41096 1.00000
O12 O 0.24164 0.18844 0.58257 1.00000
O13 O 0.74937 0.11857 0.24356 1.00000
O14 O 0.28946 0.42785 0.90966 1.00000
O15 O 0.44994 0.71207 0.72660 1.00000
O16 O 0.88347 0.95532 0.22757 1.00000
O17 O 0.36921 0.25063 0.24356 1.00000
O18 O 0.73786 0.44994 0.27340 1.00000
O19 O 0.08186 0.78407 0.24464 1.00000
O20 O 0.92815 0.88347 0.77243 1.00000
O21 O 0.66667 0.33333 0.00126 1.00000
O22 O 0.13839 0.71054 0.90966 1.00000
O23 O 0.33333 0.66667 0.99874 1.00000
O24 O 0.57215 0.86161 0.90966 1.00000
O25 O 0.25063 0.88143 0.75644 1.00000
O26 O 0.18844 0.94680 0.41743 1.00000
O27 O 0.94680 0.75836 0.58257 1.00000
O28 O 0.90914 0.52381 0.91299 1.00000
O29 O 0.61937 0.08310 0.59204 1.00000
O30 O 0.79398 0.04776 0.90261 1.00000
O31 O 0.58360 0.54896 0.74495 1.00000
O32 O 0.42785 0.13839 0.09034 1.00000
O33 O 0.00000 0.00000 0.50000 1.00000
O34 O 0.11857 0.36921 0.75644 1.00000
O35 O 0.21593 0.29779 0.24464 1.00000
O36 O 0.11653 0.04468 0.77243 1.00000
O37 O 0.58986 0.86797 0.58904 1.00000
O38 O 0.25378 0.20602 0.90261 1.00000
O39 O 0.38533 0.90914 0.08701 1.00000
O40 O 0.04468 0.92815 0.22757 1.00000
O41 O 0.13203 0.72189 0.58904 1.00000
O42 O 0.70221 0.91814 0.24464 1.00000
O43 O 0.88143 0.63079 0.24356 1.00000
O44 O 0.21692 0.62382 0.27023 1.00000
O45 O 0.41640 0.45104 0.25505 1.00000
O46 O 0.04776 0.25378 0.09739 1.00000
O47 O 0.63079 0.74937 0.75644 1.00000
O48 O 0.86797 0.27811 0.41096 1.00000
O49 O 0.38063 0.91690 0.40796 1.00000
O50 O 0.20602 0.95224 0.09739 1.00000
O51 O 0.59310 0.21692 0.72977 1.00000
O52 O 0.03464 0.58360 0.25505 1.00000
O53 O 0.29779 0.08186 0.75536 1.00000
O54 O 0.55006 0.28793 0.27340 1.00000
O55 O 0.81156 0.05320 0.58257 1.00000
O56 O 0.05320 0.24164 0.41743 1.00000
O57 O 0.41014 0.13203 0.41096 1.00000
O58 O 0.37618 0.59310 0.27023 1.00000
O59 O 0.28793 0.73786 0.72660 1.00000
O60 O 0.46373 0.38063 0.59204 1.00000
O61 O 0.26214 0.55006 0.72660 1.00000
O62 O 0.09086 0.47619 0.08701 1.00000
O63 O 0.52381 0.61467 0.08701 1.00000
O64 O 0.95224 0.74622 0.90261 1.00000
O65 O 0.71207 0.26214 0.27340 1.00000
O66 O 0.54896 0.96536 0.25505 1.00000
O67 O 0.53627 0.61937 0.40796 1.00000
O68 O 0.45104 0.03464 0.74495 1.00000
O69 O 0.78407 0.70221 0.75536 1.00000
O70 O 0.96536 0.41640 0.74495 1.00000
O71 O 0.71054 0.57215 0.09034 1.00000
O72 O 0.07185 0.11653 0.22757 1.00000
O73 O 0.74622 0.79398 0.09739 1.00000
O74 O 0.86161 0.28946 0.09034 1.00000
O75 O 0.75836 0.81156 0.41743 1.00000
