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HEAS Data Platform · Materials Science Database

Rb2As3

Elasticity Data ELA

MP-ID: mp-15556 · Space group: Fmmm (#69)

Basic Information

Formula
Rb2As3
MP-ID
mp-15556
Elements
2
Sites
10
Density
3.6789
g/cm³
Volume
357.21
ų
Cell a
6.8548
Å
Cell b
6.8548
Å
Cell c
8.9142
Å
α Angle
110.13
°
β Angle
110.13
°
γ Angle
96.03
°
Space Group
Fmmm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic F
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
11.58 7.6443 8.0 (0,0,1)
14.23 6.2261 20.9 (1,0,-1)
17.40 5.0952 3.9 (1,-1,0)
19.36 4.5856 4.1 (1,1,-1)
20.95 4.2397 4.4 (1,-1,1)
21.77 4.0817 8.2 (1,0,-2)
21.77 4.0817 8.2 (1,0,1)
22.61 3.9323 4.2 (1,1,-2)
23.27 3.8222 1.9 (0,0,2)
26.14 3.4085 3.7 (2,0,-1)
28.63 3.1184 9.0 (2,-1,-1)
28.68 3.1130 100.0 (2,0,-2)
29.21 3.0575 48.0 (1,-1,2)
33.17 2.7011 2.3 (2,-1,-2)
35.22 2.5481 1.1 (0,0,3)
35.23 2.5476 28.5 (2,-2,0)
35.35 2.5389 2.9 (2,1,-3)
35.35 2.5389 2.9 (2,1,0)
39.30 2.2928 18.6 (2,2,-2)
39.54 2.2790 1.6 (1,-1,3)
40.50 2.2273 36.6 (1,1,-4)
40.51 2.2270 1.4 (3,-1,-1)
49.16 1.8533 3.2 (3,-2,-2)
49.70 1.8343 9.8 (3,1,-4)
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Energy Properties

Formation Energy/atom
-0.40699
eV/atom
Energy/atom
-3.60127
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-14.9369
eV/atom
Volume/atom
35.72
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
0.404
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
11.807
GPa
GVRH
6.537
GPa
Young's Modulus E
16.556
GPa
Poisson Ratio ν
0.266
Pugh Ratio K/G
1.806
Vickers Hardness Est.
0.003
GPa
Ductility
Brittle
Anisotropy
0.408
Lame λ
7.449
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
As · 0.600
Element Family
Metalloid-Nonmetal
Solute Fraction
0.400
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.4080
Homogeneous Poisson ν
0.2660
Homogeneity
0.2660

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-15556
Reference Citation

The crystal structure and related material properties of Rb2As3 were obtained from the Materials Project database (MP-ID: mp-15556, 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_Rb2As3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.85482512
_cell_length_b   6.85482493
_cell_length_c   8.91420893
_cell_angle_alpha   110.12810619
_cell_angle_beta   110.12810834
_cell_angle_gamma   96.02674584
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Rb2As3
_chemical_formula_sum   'Rb4 As6'
_cell_volume   357.21048476
_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  0.75000000  0.25000000  0.50000000  1.0
  Rb  Rb1  1  0.25000000  0.75000000  0.50000000  1.0
  Rb  Rb2  1  0.26345225  0.73654775  0.00000000  1.0
  Rb  Rb3  1  0.73654775  0.26345225  -0.00000000  1.0
  As  As4  1  0.69594592  0.69594592  0.84347860  1.0
  As  As5  1  0.85246532  0.85246532  0.15652140  1.0
  As  As6  1  0.30405408  0.30405408  0.15652140  1.0
  As  As7  1  0.14753468  0.14753468  0.84347860  1.0
  As  As8  1  0.84286661  0.84286661  0.68573523  1.0
  As  As9  1  0.15713339  0.15713339  0.31426477  1.0
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