Rb3BAs2

Elasticity Data ELA

MP-ID: mp-9718 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

Rb3BAs2

MP-ID

mp-9718

Elements

Sites

Density

3.2967

g/cm³

Volume

420.14

Å³

Cell a

6.8365

Cell b

6.8365

Cell c

9.6151

α Angle

75.27

β Angle

75.27

γ Angle

87.84

Space Group

C2/c

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
13.40	6.6089	6.7	(1,0,0)
14.48	6.1161	1.4	(1,0,1)
18.56	4.7798	7.2	(1,0,-1)
18.71	4.7420	4.2	(1,-1,0)
19.26	4.6073	5.7	(1,1,0)
19.74	4.4979	2.4	(0,0,2)
20.89	4.2530	8.0	(1,0,2)
21.18	4.1949	7.5	(1,-1,1)
22.22	4.0012	17.1	(1,1,2)
26.27	3.3923	51.7	(2,0,1)
26.65	3.3452	48.0	(1,0,-2)
26.98	3.3045	37.3	(2,0,0)
27.33	3.2634	70.8	(1,-1,2)
28.78	3.1022	99.4	(2,1,1)
29.20	3.0581	41.4	(0,2,2)
29.20	3.0581	41.4	(2,0,2)
29.43	3.0352	98.9	(1,0,3)
29.88	2.9903	40.2	(2,-1,0)
30.37	2.9434	3.1	(1,2,2)
30.37	2.9434	3.1	(2,1,2)
30.40	2.9402	11.6	(2,-1,1)
30.59	2.9221	32.9	(2,1,0)
32.36	2.7670	74.4	(1,1,-2)
32.62	2.7450	100.0	(2,-1,-1)

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Energy Properties

Formation Energy/atom

-0.32506

eV/atom

Energy/atom

-3.48526

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.5873

eV/atom

Volume/atom

35.01

Å³

c/a Ratio

1.4064

Electronic Properties

Metallic

Non-metal

Band Gap

1.294

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

15.057

GPa

G_VRH

6.582

GPa

Young's Modulus E

17.235

GPa

Poisson Ratio ν

0.309

Pugh Ratio K/G

2.288

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

1.474

Lame λ

10.669

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Rb · 0.500

Element Family

Alkali-AlkEarth

Solute Fraction

0.500

Interstitial Fraction

0.167

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.4740

Homogeneous Poisson ν

0.3090

Debye Temperature

485.8

Sound Velocity

1,580.1

m/s

Homogeneity

0.3090

Related Tasks

Related computation task IDs (6)

aaadjuwr aaadniav aaaelmsu aaaenxox aaaezmku aaafxfsi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9718

Reference Citation

The crystal structure and related material properties of Rb3BAs2 were obtained from the Materials Project database (MP-ID: mp-9718, 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

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_Rb3BAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.83648503
_cell_length_b   6.83648541
_cell_length_c   9.61509844
_cell_angle_alpha   75.26548727
_cell_angle_beta   75.26549436
_cell_angle_gamma   87.83661433
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Rb3BAs2
_chemical_formula_sum   'Rb6 B2 As4'
_cell_volume   420.14120146
_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  0.85169029  0.14830971  0.75000000  1.0
  Rb  Rb1  1  0.14830971  0.85169029  0.25000000  1.0
  Rb  Rb2  1  0.24328614  0.34935526  0.98150488  1.0
  Rb  Rb3  1  0.65064474  0.75671386  0.51849512  1.0
  Rb  Rb4  1  0.75671386  0.65064474  0.01849512  1.0
  Rb  Rb5  1  0.34935526  0.24328614  0.48150488  1.0
  B  B6  1  0.78330379  0.21669621  0.25000000  1.0
  B  B7  1  0.21669621  0.78330379  0.75000000  1.0
  As  As8  1  0.90631489  0.34817204  0.35582010  1.0
  As  As9  1  0.65182796  0.09368511  0.14417990  1.0
  As  As10  1  0.34817204  0.90631489  0.85582010  1.0
  As  As11  1  0.09368511  0.65182796  0.64417990  1.0

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