RbNaCaAs2O7
Alexandria ALEXAlex-ID: agm010907964 · Space group: P2_1/c (#14)
Basic Information
Formula
RbNaCaAs2O7
Alex-ID
agm010907964
Elements
5
Sites
48
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
899.37
ų
Cell a
11.4077
Å
Cell b
7.1605
Å
Cell c
11.9782
Å
α angle
66.81
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
RbNaCaAs2O7
Rb
4.00 · 8.3%
Na
4.00 · 8.3%
Ca
4.00 · 8.3%
As
8.00 · 16.7%
O
28.00 · 58.3%
Energy & Stability
Energy above hull
0.0200
eV/atom
Formation energy
-2.2511
eV/atom
Corrected total energy
-301.2351
eV
Raw total energy
-281.5710
eV
Electronic Structure
Indirect band gap
3.3973
eV
Direct band gap
3.4087
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB
Additional Information
Prototype ID
ABCD2E7_27_spg14
Decomposition
NaCaAsO4 RbAsO3
Computed at
2024-09-23 09:04:14.446399
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: agm010907964).
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 agm010907964
data_agm010907964
_cell_length_a 11.40771
_cell_length_b 7.16048
_cell_length_c 11.97819
_cell_angle_alpha 66.80827
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 899.36966
_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 0.34417 0.77260 0.02255 1.00000
Rb2 Rb 0.84417 0.22740 0.47745 1.00000
Rb3 Rb 0.65583 0.22740 0.97745 1.00000
Rb4 Rb 0.15583 0.77260 0.52255 1.00000
Na1 Na 0.75168 0.67214 0.63319 1.00000
Na2 Na 0.25168 0.32786 0.86681 1.00000
Na3 Na 0.24832 0.32786 0.36681 1.00000
Na4 Na 0.74832 0.67214 0.13319 1.00000
Ca1 Ca 0.88716 0.81756 0.85405 1.00000
Ca2 Ca 0.38716 0.18244 0.64595 1.00000
Ca3 Ca 0.11284 0.18244 0.14595 1.00000
Ca4 Ca 0.61284 0.81756 0.35405 1.00000
As1 As 0.96025 0.33227 0.84298 1.00000
As2 As 0.46025 0.66773 0.65702 1.00000
As3 As 0.03975 0.66773 0.15702 1.00000
As4 As 0.53975 0.33227 0.34298 1.00000
As5 As 0.61860 0.85203 0.81051 1.00000
As6 As 0.11860 0.14797 0.68949 1.00000
As7 As 0.38140 0.14797 0.18949 1.00000
As8 As 0.88140 0.85203 0.31051 1.00000
O1 O 0.54283 0.63829 0.79405 1.00000
O2 O 0.04283 0.36171 0.70595 1.00000
O3 O 0.45717 0.36171 0.20595 1.00000
O4 O 0.95717 0.63829 0.29405 1.00000
O5 O 0.06440 0.34471 0.94136 1.00000
O6 O 0.56440 0.65529 0.55864 1.00000
O7 O 0.93560 0.65529 0.05864 1.00000
O8 O 0.43560 0.34471 0.44136 1.00000
O9 O 0.88045 0.11619 0.88631 1.00000
O10 O 0.38045 0.88381 0.61369 1.00000
O11 O 0.11955 0.88381 0.11369 1.00000
O12 O 0.61955 0.11619 0.38631 1.00000
O13 O 0.72507 0.93455 0.70187 1.00000
O14 O 0.22507 0.06545 0.79813 1.00000
O15 O 0.27493 0.06545 0.29813 1.00000
O16 O 0.77493 0.93455 0.20187 1.00000
O17 O 0.87116 0.53917 0.79715 1.00000
O18 O 0.37116 0.46083 0.70285 1.00000
O19 O 0.12884 0.46083 0.20285 1.00000
O20 O 0.62884 0.53917 0.29715 1.00000
O21 O 0.68758 0.73453 0.94618 1.00000
O22 O 0.18758 0.26547 0.55382 1.00000
O23 O 0.31242 0.26547 0.05382 1.00000
O24 O 0.81242 0.73453 0.44618 1.00000
O25 O 0.51595 0.02444 0.80958 1.00000
O26 O 0.01595 0.97556 0.69042 1.00000
O27 O 0.48405 0.97556 0.19042 1.00000
O28 O 0.98405 0.02444 0.30958 1.00000
