Cr5Si7P6
Alexandria ALEXAlex-ID: agm006229331 · Space group: Pnma (#62)
Basic Information
Formula
Cr5Si7P6
Alex-ID
agm006229331
Elements
3
Sites
72
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
976.95
ų
Cell a
4.9327
Å
Cell b
11.7847
Å
Cell c
16.8062
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Cr5Si7P6
Cr
20.00 · 27.8%
P
24.00 · 33.3%
Si
28.00 · 38.9%
Energy & Stability
Energy above hull
0.4091
eV/atom
Formation energy
0.0443
eV/atom
Corrected total energy
-470.9582
eV
Raw total energy
-470.9582
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0110
eV
DOS at Fermi level
37.9359
Total magnetisation
-0.0014
μB
Additional Information
Prototype ID
A5B6C7_11_spg62
Decomposition
CrP2 CrSi2 SiP
Computed at
2024-10-21 01:13:07
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: agm006229331).
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 agm006229331
data_agm006229331
_cell_length_a 4.93274
_cell_length_b 11.78467
_cell_length_c 16.80616
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 976.95428
_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
Cr1 Cr 0.00563 0.53769 0.37891 1.00000
Cr2 Cr 0.99437 0.03769 0.12109 1.00000
Cr3 Cr 0.50563 0.46231 0.62109 1.00000
Cr4 Cr 0.49437 0.96231 0.87891 1.00000
Cr5 Cr 0.99437 0.46231 0.62109 1.00000
Cr6 Cr 0.00563 0.96231 0.87891 1.00000
Cr7 Cr 0.49437 0.53769 0.37891 1.00000
Cr8 Cr 0.50563 0.03769 0.12109 1.00000
Cr9 Cr 0.98762 0.32060 0.83201 1.00000
Cr10 Cr 0.01238 0.82060 0.66799 1.00000
Cr11 Cr 0.48762 0.67940 0.16799 1.00000
Cr12 Cr 0.51238 0.17940 0.33201 1.00000
Cr13 Cr 0.01238 0.67940 0.16799 1.00000
Cr14 Cr 0.98762 0.17940 0.33201 1.00000
Cr15 Cr 0.51238 0.32060 0.83201 1.00000
Cr16 Cr 0.48762 0.82060 0.66799 1.00000
Cr17 Cr 0.75000 0.53283 0.04309 1.00000
Cr18 Cr 0.25000 0.03283 0.45691 1.00000
Cr19 Cr 0.25000 0.46717 0.95691 1.00000
Cr20 Cr 0.75000 0.96717 0.54309 1.00000
P1 P 0.75000 0.83068 0.95935 1.00000
P2 P 0.25000 0.33068 0.54065 1.00000
P3 P 0.25000 0.16932 0.04065 1.00000
P4 P 0.75000 0.66932 0.45935 1.00000
P5 P 0.75000 0.43303 0.92789 1.00000
P6 P 0.25000 0.93303 0.57211 1.00000
P7 P 0.25000 0.56697 0.07211 1.00000
P8 P 0.75000 0.06697 0.42789 1.00000
P9 P 0.75000 0.24022 0.94088 1.00000
P10 P 0.25000 0.74022 0.55912 1.00000
P11 P 0.25000 0.75978 0.05912 1.00000
P12 P 0.75000 0.25978 0.44088 1.00000
P13 P 0.75000 0.50908 0.17779 1.00000
P14 P 0.25000 0.00908 0.32221 1.00000
P15 P 0.25000 0.49092 0.82221 1.00000
P16 P 0.75000 0.99092 0.67779 1.00000
P17 P 0.75000 0.30212 0.68924 1.00000
P18 P 0.25000 0.80212 0.81076 1.00000
P19 P 0.25000 0.69788 0.31076 1.00000
P20 P 0.75000 0.19788 0.18924 1.00000
P21 P 0.75000 0.64472 0.83197 1.00000
P22 P 0.25000 0.14472 0.66803 1.00000
P23 P 0.25000 0.35528 0.16803 1.00000
P24 P 0.75000 0.85528 0.33197 1.00000
Si1 Si 0.75000 0.44786 0.49167 1.00000
Si2 Si 0.25000 0.94786 0.00833 1.00000
Si3 Si 0.25000 0.55214 0.50833 1.00000
Si4 Si 0.75000 0.05214 0.99167 1.00000
Si5 Si 0.75000 0.67386 0.29129 1.00000
Si6 Si 0.25000 0.17386 0.20871 1.00000
Si7 Si 0.25000 0.32614 0.70871 1.00000
Si8 Si 0.75000 0.82614 0.79129 1.00000
Si9 Si 0.75000 0.65484 0.60323 1.00000
Si10 Si 0.25000 0.15484 0.89677 1.00000
Si11 Si 0.25000 0.34516 0.39677 1.00000
Si12 Si 0.75000 0.84516 0.10323 1.00000
Si13 Si 0.75000 0.39380 0.30406 1.00000
Si14 Si 0.25000 0.89380 0.19594 1.00000
Si15 Si 0.25000 0.60620 0.69594 1.00000
Si16 Si 0.75000 0.10620 0.80406 1.00000
Si17 Si 0.75000 0.48746 0.75211 1.00000
Si18 Si 0.25000 0.98746 0.74789 1.00000
Si19 Si 0.25000 0.51254 0.24789 1.00000
Si20 Si 0.75000 0.01254 0.25211 1.00000
Si21 Si 0.00642 0.65084 0.94535 1.00000
Si22 Si 0.99358 0.15084 0.55465 1.00000
Si23 Si 0.50642 0.34916 0.05465 1.00000
Si24 Si 0.49358 0.84916 0.44535 1.00000
Si25 Si 0.99358 0.34916 0.05465 1.00000
Si26 Si 0.00642 0.84916 0.44535 1.00000
Si27 Si 0.49358 0.65084 0.94535 1.00000
Si28 Si 0.50642 0.15084 0.55465 1.00000
