Pr7Cu2Si5
Alexandria ALEXAlex-ID: agm007922326 · Space group: Pnma (#62)
Basic Information
Formula
Pr7Cu2Si5
Alex-ID
agm007922326
Elements
3
Sites
56
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
1,392.30
ų
Cell a
4.3376
Å
Cell b
13.8377
Å
Cell c
23.1965
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Pr7Cu2Si5
Pr
28.00 · 50.0%
Cu
8.00 · 14.3%
Si
20.00 · 35.7%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.5806
eV/atom
Corrected total energy
-308.2028
eV
Raw total energy
-308.2028
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0103
eV
DOS at Fermi level
47.5028
Total magnetisation
5.7312
μB
Additional Information
Prototype ID
A2B5C7_6_spg62
Decomposition
Pr7Cu2Si5
Computed at
2025-02-13 02:03:54
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: agm007922326).
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 agm007922326
data_agm007922326
_cell_length_a 4.33759
_cell_length_b 13.83767
_cell_length_c 23.19650
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1392.30490
_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
Pr1 Pr 0.75000 0.38716 0.02049 1.00000
Pr2 Pr 0.75000 0.11284 0.52049 1.00000
Pr3 Pr 0.25000 0.61284 0.97951 1.00000
Pr4 Pr 0.25000 0.88716 0.47951 1.00000
Pr5 Pr 0.75000 0.97553 0.36742 1.00000
Pr6 Pr 0.75000 0.52447 0.86742 1.00000
Pr7 Pr 0.25000 0.02447 0.63258 1.00000
Pr8 Pr 0.25000 0.47553 0.13258 1.00000
Pr9 Pr 0.75000 0.25015 0.38282 1.00000
Pr10 Pr 0.75000 0.24985 0.88282 1.00000
Pr11 Pr 0.25000 0.74985 0.61718 1.00000
Pr12 Pr 0.25000 0.75015 0.11718 1.00000
Pr13 Pr 0.75000 0.10584 0.22617 1.00000
Pr14 Pr 0.75000 0.39416 0.72617 1.00000
Pr15 Pr 0.25000 0.89416 0.77383 1.00000
Pr16 Pr 0.25000 0.60584 0.27383 1.00000
Pr17 Pr 0.75000 0.96022 0.06914 1.00000
Pr18 Pr 0.75000 0.53978 0.56914 1.00000
Pr19 Pr 0.25000 0.03978 0.93086 1.00000
Pr20 Pr 0.25000 0.46022 0.43086 1.00000
Pr21 Pr 0.75000 0.69167 0.39254 1.00000
Pr22 Pr 0.75000 0.80833 0.89254 1.00000
Pr23 Pr 0.25000 0.30833 0.60746 1.00000
Pr24 Pr 0.25000 0.19167 0.10746 1.00000
Pr25 Pr 0.75000 0.83533 0.23484 1.00000
Pr26 Pr 0.75000 0.66467 0.73484 1.00000
Pr27 Pr 0.25000 0.16467 0.76516 1.00000
Pr28 Pr 0.25000 0.33533 0.26516 1.00000
Cu1 Cu 0.75000 0.75531 0.01736 1.00000
Cu2 Cu 0.75000 0.74469 0.51736 1.00000
Cu3 Cu 0.25000 0.24469 0.98264 1.00000
Cu4 Cu 0.25000 0.25531 0.48264 1.00000
Cu5 Cu 0.75000 0.47057 0.22663 1.00000
Cu6 Cu 0.75000 0.02943 0.72663 1.00000
Cu7 Cu 0.25000 0.52943 0.77337 1.00000
Cu8 Cu 0.25000 0.97057 0.27337 1.00000
Si1 Si 0.75000 0.34147 0.50727 1.00000
Si2 Si 0.75000 0.15853 0.00727 1.00000
Si3 Si 0.25000 0.65853 0.49273 1.00000
Si4 Si 0.25000 0.84147 0.99273 1.00000
Si5 Si 0.75000 0.60257 0.07270 1.00000
Si6 Si 0.75000 0.89743 0.57270 1.00000
Si7 Si 0.25000 0.39743 0.92730 1.00000
Si8 Si 0.25000 0.10257 0.42730 1.00000
Si9 Si 0.75000 0.62648 0.17796 1.00000
Si10 Si 0.75000 0.87352 0.67796 1.00000
Si11 Si 0.25000 0.37352 0.82204 1.00000
Si12 Si 0.25000 0.12648 0.32204 1.00000
Si13 Si 0.75000 0.47035 0.33346 1.00000
Si14 Si 0.75000 0.02965 0.83346 1.00000
Si15 Si 0.25000 0.52965 0.66654 1.00000
Si16 Si 0.25000 0.97035 0.16654 1.00000
Si17 Si 0.75000 0.31908 0.16662 1.00000
Si18 Si 0.75000 0.18092 0.66662 1.00000
Si19 Si 0.25000 0.68092 0.83338 1.00000
Si20 Si 0.25000 0.81908 0.33338 1.00000
