RbNa8(GaP2)3
Alexandria ALEXAlex-ID: agm005282448 · Space group: Pnma (#62)
Basic Information
Formula
RbNa8(GaP2)3
Alex-ID
agm005282448
Elements
4
Sites
72
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
1,732.42
ų
Cell a
4.7058
Å
Cell b
16.4419
Å
Cell c
22.3907
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
RbNa8(GaP2)3
Rb
4.00 · 5.6%
Na
32.00 · 44.4%
Ga
12.00 · 16.7%
P
24.00 · 33.3%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.4218
eV/atom
Corrected total energy
-242.6075
eV
Raw total energy
-242.6075
eV
Electronic Structure
Indirect band gap
0.9274
eV
Direct band gap
0.9430
eV
DOS at Fermi level
-0.1392
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB3C6D8_2_spg62
Decomposition
RbNa8(GaP2)3
Computed at
2023-01-19 14:04:03.100743
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: agm005282448).
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 agm005282448
data_agm005282448
_cell_length_a 4.70581
_cell_length_b 16.44189
_cell_length_c 22.39074
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1732.42476
_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
Rb1 Rb 0.25000 0.80813 0.50076 1.00000
Rb2 Rb 0.25000 0.69187 0.00076 1.00000
Rb3 Rb 0.75000 0.19187 0.49924 1.00000
Rb4 Rb 0.75000 0.30813 0.99924 1.00000
Na1 Na 0.25000 0.03237 0.55212 1.00000
Na2 Na 0.25000 0.46763 0.05212 1.00000
Na3 Na 0.75000 0.96763 0.44788 1.00000
Na4 Na 0.75000 0.53237 0.94788 1.00000
Na5 Na 0.25000 0.35113 0.55720 1.00000
Na6 Na 0.25000 0.14887 0.05720 1.00000
Na7 Na 0.75000 0.64887 0.44280 1.00000
Na8 Na 0.75000 0.85113 0.94280 1.00000
Na9 Na 0.25000 0.92150 0.68048 1.00000
Na10 Na 0.25000 0.57850 0.18048 1.00000
Na11 Na 0.75000 0.07850 0.31952 1.00000
Na12 Na 0.75000 0.42150 0.81952 1.00000
Na13 Na 0.25000 0.69260 0.68088 1.00000
Na14 Na 0.25000 0.80740 0.18088 1.00000
Na15 Na 0.75000 0.30740 0.31912 1.00000
Na16 Na 0.75000 0.19260 0.81912 1.00000
Na17 Na 0.25000 0.45752 0.69164 1.00000
Na18 Na 0.25000 0.04248 0.19164 1.00000
Na19 Na 0.75000 0.54248 0.30836 1.00000
Na20 Na 0.75000 0.95752 0.80836 1.00000
Na21 Na 0.25000 0.79952 0.83695 1.00000
Na22 Na 0.25000 0.70048 0.33695 1.00000
Na23 Na 0.75000 0.20048 0.16305 1.00000
Na24 Na 0.75000 0.29952 0.66305 1.00000
Na25 Na 0.25000 0.58072 0.84035 1.00000
Na26 Na 0.25000 0.91928 0.34035 1.00000
Na27 Na 0.75000 0.41928 0.15965 1.00000
Na28 Na 0.75000 0.08072 0.65965 1.00000
Na29 Na 0.25000 0.94380 0.03998 1.00000
Na30 Na 0.25000 0.55620 0.53998 1.00000
Na31 Na 0.75000 0.05620 0.96002 1.00000
Na32 Na 0.75000 0.44380 0.46002 1.00000
Ga1 Ga 0.25000 0.19081 0.71638 1.00000
Ga2 Ga 0.25000 0.30919 0.21638 1.00000
Ga3 Ga 0.75000 0.80919 0.28362 1.00000
Ga4 Ga 0.75000 0.69081 0.78362 1.00000
Ga5 Ga 0.25000 0.06895 0.86439 1.00000
Ga6 Ga 0.25000 0.43105 0.36439 1.00000
Ga7 Ga 0.75000 0.93105 0.13561 1.00000
Ga8 Ga 0.75000 0.56895 0.63561 1.00000
Ga9 Ga 0.25000 0.30953 0.87283 1.00000
Ga10 Ga 0.25000 0.19047 0.37283 1.00000
Ga11 Ga 0.75000 0.69047 0.12717 1.00000
Ga12 Ga 0.75000 0.80953 0.62717 1.00000
P1 P 0.25000 0.19199 0.61540 1.00000
P2 P 0.25000 0.30801 0.11540 1.00000
P3 P 0.75000 0.80801 0.38460 1.00000
P4 P 0.75000 0.69199 0.88460 1.00000
P5 P 0.25000 0.06369 0.76113 1.00000
P6 P 0.25000 0.43631 0.26113 1.00000
P7 P 0.75000 0.93631 0.23887 1.00000
P8 P 0.75000 0.56369 0.73887 1.00000
P9 P 0.25000 0.31375 0.76803 1.00000
P10 P 0.25000 0.18625 0.26803 1.00000
P11 P 0.75000 0.68625 0.23197 1.00000
P12 P 0.75000 0.81375 0.73197 1.00000
P13 P 0.25000 0.94545 0.91040 1.00000
P14 P 0.25000 0.55455 0.41040 1.00000
P15 P 0.75000 0.05455 0.08960 1.00000
P16 P 0.75000 0.44545 0.58960 1.00000
P17 P 0.25000 0.43461 0.91684 1.00000
P18 P 0.25000 0.06539 0.41684 1.00000
P19 P 0.75000 0.56539 0.08316 1.00000
P20 P 0.75000 0.93461 0.58316 1.00000
P21 P 0.25000 0.18451 0.92408 1.00000
P22 P 0.25000 0.31549 0.42408 1.00000
P23 P 0.75000 0.81549 0.07592 1.00000
P24 P 0.75000 0.68451 0.57592 1.00000
