Pr4Ga2Se5O4
Alexandria ALEXAlex-ID: agm009607481 · Space group: Pbca (#61)
Basic Information
Formula
Pr4Ga2Se5O4
Alex-ID
agm009607481
Elements
4
Sites
120
Space group
Pbca (#61)
Crystal system
orthorhombic
Volume
2,735.77
ų
Cell a
5.9848
Å
Cell b
19.4347
Å
Cell c
23.5210
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Pr4Ga2Se5O4
Pr
32.00 · 26.7%
Ga
16.00 · 13.3%
Se
40.00 · 33.3%
O
32.00 · 26.7%
Energy & Stability
Energy above hull
0.0074
eV/atom
Formation energy
-2.3590
eV/atom
Corrected total energy
-782.9262
eV
Raw total energy
-760.4530
eV
Electronic Structure
Indirect band gap
2.0854
eV
Direct band gap
2.1290
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A2B4C4D5_3_spg61
Decomposition
Pr2SeO2 Ga2Se3
Computed at
2025-02-10 23:22:34.671335
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: agm009607481).
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 agm009607481
data_agm009607481
_cell_length_a 5.98475
_cell_length_b 19.43473
_cell_length_c 23.52096
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2735.76941
_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 0.48540 0.45130 0.43050 1.00000
Pr2 Pr 0.51460 0.54870 0.56950 1.00000
Pr3 Pr 0.98122 0.46788 0.31059 1.00000
Pr4 Pr 0.52261 0.41527 0.68319 1.00000
Pr5 Pr 0.01878 0.96788 0.18941 1.00000
Pr6 Pr 0.98797 0.93182 0.94725 1.00000
Pr7 Pr 0.98797 0.56818 0.44725 1.00000
Pr8 Pr 0.48540 0.04870 0.93050 1.00000
Pr9 Pr 0.48122 0.46788 0.18941 1.00000
Pr10 Pr 0.47739 0.91527 0.81681 1.00000
Pr11 Pr 0.51203 0.43182 0.94725 1.00000
Pr12 Pr 0.01460 0.54870 0.93050 1.00000
Pr13 Pr 0.98540 0.45130 0.06950 1.00000
Pr14 Pr 0.51203 0.06818 0.44725 1.00000
Pr15 Pr 0.97739 0.58473 0.18319 1.00000
Pr16 Pr 0.51460 0.95130 0.06950 1.00000
Pr17 Pr 0.01878 0.53212 0.68941 1.00000
Pr18 Pr 0.02261 0.08473 0.31681 1.00000
Pr19 Pr 0.02261 0.41527 0.81681 1.00000
Pr20 Pr 0.51878 0.96788 0.31059 1.00000
Pr21 Pr 0.48122 0.03212 0.68941 1.00000
Pr22 Pr 0.51878 0.53212 0.81059 1.00000
Pr23 Pr 0.52261 0.08473 0.18319 1.00000
Pr24 Pr 0.01203 0.06818 0.05275 1.00000
Pr25 Pr 0.01460 0.95130 0.43050 1.00000
Pr26 Pr 0.48797 0.93182 0.55275 1.00000
Pr27 Pr 0.01203 0.43182 0.55275 1.00000
Pr28 Pr 0.48797 0.56818 0.05275 1.00000
Pr29 Pr 0.98122 0.03212 0.81059 1.00000
Pr30 Pr 0.47739 0.58473 0.31681 1.00000
Pr31 Pr 0.97739 0.91527 0.68319 1.00000
Pr32 Pr 0.98540 0.04870 0.56950 1.00000
Ga1 Ga 0.50809 0.73062 0.70259 1.00000
Ga2 Ga 0.99191 0.26938 0.20259 1.00000
Ga3 Ga 0.00809 0.73062 0.79741 1.00000
Ga4 Ga 0.00809 0.76938 0.29741 1.00000
Ga5 Ga 0.34965 0.76776 0.44511 1.00000
Ga6 Ga 0.49191 0.26938 0.29741 1.00000
Ga7 Ga 0.84965 0.76776 0.05489 1.00000
Ga8 Ga 0.15035 0.26776 0.44511 1.00000
Ga9 Ga 0.65035 0.23224 0.55489 1.00000
Ga10 Ga 0.34965 0.73224 0.94511 1.00000
Ga11 Ga 0.65035 0.26776 0.05489 1.00000
Ga12 Ga 0.50809 0.76938 0.20259 1.00000
Ga13 Ga 0.99191 0.23062 0.70259 1.00000
Ga14 Ga 0.49191 0.23062 0.79741 1.00000
Ga15 Ga 0.15035 0.23224 0.94511 1.00000
Ga16 Ga 0.84965 0.73224 0.55489 1.00000
Se1 Se 0.03405 0.89131 0.30792 1.00000
Se2 Se 0.46595 0.39131 0.30792 1.00000
Se3 Se 0.40672 0.17919 0.01480 1.00000
Se4 Se 0.90672 0.32081 0.98520 1.00000
Se5 Se 0.52296 0.62509 0.92324 1.00000
Se6 Se 0.97704 0.37491 0.42324 1.00000
Se7 Se 0.87693 0.26442 0.79658 1.00000
Se8 Se 0.14487 0.69780 0.37666 1.00000
Se9 Se 0.59328 0.67919 0.48520 1.00000
Se10 Se 0.87693 0.23558 0.29658 1.00000
Se11 Se 0.85513 0.30220 0.62334 1.00000
Se12 Se 0.35513 0.19780 0.37666 1.00000
Se13 Se 0.47704 0.37491 0.07676 1.00000
Se14 Se 0.37693 0.23558 0.20342 1.00000
Se15 Se 0.52296 0.87491 0.42324 1.00000
Se16 Se 0.12307 0.73558 0.20342 1.00000
Se17 Se 0.46595 0.10869 0.80792 1.00000
Se18 Se 0.03405 0.60869 0.80792 1.00000
Se19 Se 0.02296 0.87491 0.07676 1.00000
Se20 Se 0.14487 0.80220 0.87666 1.00000
Se21 Se 0.09328 0.82081 0.51480 1.00000
Se22 Se 0.53405 0.89131 0.19208 1.00000
Se23 Se 0.35513 0.30220 0.87666 1.00000
Se24 Se 0.96595 0.10869 0.69208 1.00000
Se25 Se 0.62307 0.76442 0.79658 1.00000
Se26 Se 0.90672 0.17919 0.48520 1.00000
Se27 Se 0.59328 0.82081 0.98520 1.00000
Se28 Se 0.12307 0.76442 0.70342 1.00000
Se29 Se 0.64487 0.69780 0.12334 1.00000
Se30 Se 0.53405 0.60869 0.69208 1.00000
Se31 Se 0.37693 0.26442 0.70342 1.00000
Se32 Se 0.47704 0.12509 0.57676 1.00000
Se33 Se 0.85513 0.19780 0.12334 1.00000
Se34 Se 0.96595 0.39131 0.19208 1.00000
Se35 Se 0.64487 0.80220 0.62334 1.00000
Se36 Se 0.02296 0.62509 0.57676 1.00000
Se37 Se 0.62307 0.73558 0.29658 1.00000
Se38 Se 0.97704 0.12509 0.92324 1.00000
Se39 Se 0.40672 0.32081 0.51480 1.00000
Se40 Se 0.09328 0.67919 0.01480 1.00000
O1 O 0.73304 0.52403 0.12324 1.00000
O2 O 0.73375 0.52725 0.37639 1.00000
O3 O 0.22973 0.96397 0.75062 1.00000
O4 O 0.77027 0.03603 0.24938 1.00000
O5 O 0.76696 0.02403 0.12324 1.00000
O6 O 0.75629 0.50347 0.99976 1.00000
O7 O 0.26625 0.47275 0.62361 1.00000
O8 O 0.73304 0.97597 0.62324 1.00000
O9 O 0.74371 0.00347 0.99976 1.00000
O10 O 0.74371 0.49653 0.49976 1.00000
O11 O 0.26696 0.02403 0.37676 1.00000
O12 O 0.23375 0.97275 0.62361 1.00000
O13 O 0.24371 0.49653 0.00024 1.00000
O14 O 0.72973 0.53603 0.24938 1.00000
O15 O 0.23304 0.97597 0.87676 1.00000
O16 O 0.76696 0.47597 0.62324 1.00000
O17 O 0.25629 0.50347 0.50024 1.00000
O18 O 0.75629 0.99653 0.49976 1.00000
O19 O 0.26625 0.02725 0.12361 1.00000
O20 O 0.25629 0.99653 0.00024 1.00000
O21 O 0.77027 0.46397 0.74938 1.00000
O22 O 0.76625 0.02725 0.37639 1.00000
O23 O 0.23375 0.52725 0.12361 1.00000
O24 O 0.72973 0.96397 0.74938 1.00000
O25 O 0.26696 0.47597 0.87676 1.00000
O26 O 0.73375 0.97275 0.87639 1.00000
O27 O 0.27027 0.03603 0.25062 1.00000
O28 O 0.22973 0.53603 0.25062 1.00000
O29 O 0.27027 0.46397 0.75062 1.00000
O30 O 0.23304 0.52403 0.37676 1.00000
O31 O 0.24371 0.00347 0.50024 1.00000
O32 O 0.76625 0.47275 0.87639 1.00000
