Sr(P4Rh)2
Alexandria ALEXAlex-ID: agm006226776 · Space group: Pbam (#55)
Basic Information
Formula
Sr(P4Rh)2
Alex-ID
agm006226776
Elements
3
Sites
44
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
810.46
ų
Cell a
3.8654
Å
Cell b
12.4000
Å
Cell c
16.9090
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Sr(P4Rh)2
P
32.00 · 72.7%
Rh
8.00 · 18.2%
Sr
4.00 · 9.1%
Energy & Stability
Energy above hull
0.3645
eV/atom
Formation energy
-0.2742
eV/atom
Corrected total energy
-250.7491
eV
Raw total energy
-250.7491
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0510
eV
DOS at Fermi level
16.0064
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C8_67_spg55
Decomposition
SrP2 P3Rh
Computed at
2024-10-21 07:08:52
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: agm006226776).
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 agm006226776
data_agm006226776
_cell_length_a 3.86536
_cell_length_b 12.39995
_cell_length_c 16.90904
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 810.45562
_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
P1 P 0.00000 0.88594 0.10943 1.00000
P2 P 0.00000 0.11406 0.89057 1.00000
P3 P 0.00000 0.38594 0.39057 1.00000
P4 P 0.00000 0.61406 0.60943 1.00000
P5 P 0.00000 0.55144 0.28926 1.00000
P6 P 0.00000 0.44856 0.71074 1.00000
P7 P 0.00000 0.05144 0.21074 1.00000
P8 P 0.00000 0.94856 0.78926 1.00000
P9 P 0.00000 0.00000 0.00000 1.00000
P10 P 0.00000 0.50000 0.50000 1.00000
P11 P 0.00000 0.71712 0.32660 1.00000
P12 P 0.00000 0.28288 0.67340 1.00000
P13 P 0.00000 0.21712 0.17340 1.00000
P14 P 0.00000 0.78288 0.82660 1.00000
P15 P 0.50000 0.91904 0.93755 1.00000
P16 P 0.50000 0.08096 0.06245 1.00000
P17 P 0.50000 0.41904 0.56245 1.00000
P18 P 0.50000 0.58096 0.43755 1.00000
P19 P 0.00000 0.62777 0.95798 1.00000
P20 P 0.00000 0.37223 0.04202 1.00000
P21 P 0.00000 0.12777 0.54202 1.00000
P22 P 0.00000 0.87223 0.45798 1.00000
P23 P 0.50000 0.59031 0.80778 1.00000
P24 P 0.50000 0.40969 0.19222 1.00000
P25 P 0.50000 0.09031 0.69222 1.00000
P26 P 0.50000 0.90969 0.30778 1.00000
P27 P 0.50000 0.50000 0.00000 1.00000
P28 P 0.50000 0.00000 0.50000 1.00000
P29 P 0.00000 0.99190 0.35528 1.00000
P30 P 0.00000 0.00810 0.64472 1.00000
P31 P 0.00000 0.49190 0.14472 1.00000
P32 P 0.00000 0.50810 0.85528 1.00000
Rh1 Rh 0.50000 0.73775 0.90034 1.00000
Rh2 Rh 0.50000 0.26225 0.09966 1.00000
Rh3 Rh 0.50000 0.23775 0.59966 1.00000
Rh4 Rh 0.50000 0.76225 0.40034 1.00000
Rh5 Rh 0.50000 0.53791 0.67115 1.00000
Rh6 Rh 0.50000 0.46209 0.32885 1.00000
Rh7 Rh 0.50000 0.03791 0.82885 1.00000
Rh8 Rh 0.50000 0.96209 0.17115 1.00000
Sr1 Sr 0.50000 0.80703 0.61598 1.00000
Sr2 Sr 0.50000 0.19297 0.38402 1.00000
Sr3 Sr 0.50000 0.30703 0.88402 1.00000
Sr4 Sr 0.50000 0.69297 0.11598 1.00000
