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Rb3H(SeO4)2

Elasticity Data ELA

MP-ID: mp-1219652 · Space group: Cc (#9)

Basic Information

Formula
Rb3H(SeO4)2
MP-ID
mp-1219652
Elements
4
Sites
28
Density
3.4900
g/cm³
Volume
517.02
ų
Cell a
6.2200
Å
Cell b
8.5199
Å
Cell c
10.7354
Å
α Angle
101.66
°
β Angle
90.00
°
γ Angle
68.59
°
Space Group
Cc
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
Stability
Yes
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
15.35 5.7718 2.1 (1,1,0)
16.92 5.2397 2.1 (0,0,2)
16.93 5.2380 1.9 (1,1,-1)
18.14 4.8912 3.6 (1,1,1)
22.97 3.8714 3.5 (0,2,0)
23.84 3.7322 2.7 (1,1,2)
25.27 3.5243 100.0 (1,2,1)
25.47 3.4977 51.5 (0,2,-2)
28.70 3.1100 37.2 (2,1,0)
28.78 3.1017 79.4 (1,1,-3)
31.48 2.8418 2.6 (2,2,-1)
31.74 2.8191 1.3 (1,3,-1)
34.24 2.6190 3.7 (2,2,-2)
34.76 2.5809 7.0 (0,3,0)
35.05 2.5601 3.2 (1,3,1)
35.27 2.5446 1.5 (0,3,-2)
36.75 2.4456 4.4 (2,2,2)
37.02 2.4282 2.2 (0,2,-4)
38.60 2.3327 21.5 (0,1,4)
38.74 2.3241 37.4 (2,3,-2)
42.26 2.1386 10.2 (0,3,2)
42.45 2.1293 21.4 (1,4,-1)
45.55 1.9913 2.1 (1,3,3)
45.68 1.9861 2.5 (2,4,0)
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Energy Properties

Formation Energy/atom
-1.65938
eV/atom
Energy/atom
-5.43883
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-5.0463
eV/atom
Volume/atom
18.47
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
3.401
eV
Direct Gap
Yes
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
19.292
GPa
GVRH
8.997
GPa
Young's Modulus E
23.360
GPa
Poisson Ratio ν
0.298
Pugh Ratio K/G
2.144
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
0.775
Lame λ
13.294
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.571
Element Family
Metalloid-Nonmetal
Solute Fraction
0.429
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.7750
Homogeneous Poisson ν
0.2980
Homogeneity
0.2980

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1219652
Reference Citation

The crystal structure and related material properties of Rb3H(SeO4)2 were obtained from the Materials Project database (MP-ID: mp-1219652, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Rb3H(SeO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.22001800
_cell_length_b   8.51987458
_cell_length_c   10.73544492
_cell_angle_alpha   101.66030794
_cell_angle_beta   90.00000000
_cell_angle_gamma   68.59057693
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Rb3H(SeO4)2
_chemical_formula_sum   'Rb6 H2 Se4 O16'
_cell_volume   517.02314223
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Rb  Rb0  1  0.75663800  0.99704200  0.24976000  1.0
  Rb  Rb1  1  0.24631900  0.99704200  0.74976000  1.0
  Rb  Rb2  1  0.92636800  0.61335500  0.84807800  1.0
  Rb  Rb3  1  0.46027700  0.61335500  0.34807800  1.0
  Rb  Rb4  1  0.07228700  0.38895800  0.15218900  1.0
  Rb  Rb5  1  0.53875500  0.38895800  0.65218900  1.0
  H  H6  1  0.02391000  0.00063100  0.49205600  1.0
  H  H7  1  0.97545900  0.00063100  0.99205600  1.0
  Se  Se8  1  0.34018800  0.76949600  0.03674800  1.0
  Se  Se9  1  0.89031500  0.76949600  0.53674800  1.0
  Se  Se10  1  0.65777500  0.23520900  0.96416600  1.0
  Se  Se11  1  0.10701600  0.23520900  0.46416600  1.0
  O  O12  1  0.17464600  0.68448500  0.09996100  1.0
  O  O13  1  0.14086800  0.68448500  0.59996100  1.0
  O  O14  1  0.82923100  0.31280300  0.89970300  1.0
  O  O15  1  0.85796600  0.31280300  0.39970300  1.0
  O  O16  1  0.17776200  0.98563200  0.05543300  1.0
  O  O17  1  0.83660600  0.98563200  0.55543300  1.0
  O  O18  1  0.81855400  0.01162300  0.94245300  1.0
  O  O19  1  0.16982400  0.01162300  0.44245300  1.0
  O  O20  1  0.58225100  0.74385700  0.11103200  1.0
  O  O21  1  0.67389200  0.74385700  0.61103200  1.0
  O  O22  1  0.42155300  0.25158800  0.88871300  1.0
  O  O23  1  0.32685900  0.25158800  0.38871300  1.0
  O  O24  1  0.39805600  0.68956700  0.87979300  1.0
  O  O25  1  0.91237700  0.68956700  0.37979300  1.0
  O  O26  1  0.60471100  0.30775300  0.12091400  1.0
  O  O27  1  0.08753600  0.30775300  0.62091400  1.0
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