Rb2AlInH6

Elasticity Data ELA

MP-ID: mp-989528 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Rb2AlInH6

MP-ID

mp-989528

Elements

Sites

Density

3.2801

g/cm³

Volume

161.38

Å³

Cell a

6.1111

Cell b

6.1111

Cell c

6.1111

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 15)

2θ	d (Å)	I	hkl
17.78	4.9897	16.1	(1,1,1)
29.23	3.0556	100.0	(2,1,1)
34.42	2.6058	10.6	(2,2,1)
41.81	2.1606	19.5	(2,2,0)
45.76	1.9827	4.9	(3,2,2)
51.82	1.7641	38.9	(3,3,2)
55.23	1.6632	3.4	(3,3,1)
60.61	1.5278	12.4	(4,2,2)
63.70	1.4608	3.3	(4,3,2)
68.69	1.3665	16.8	(4,3,1)
71.60	1.3180	1.2	(4,4,3)
76.34	1.2474	4.2	(4,4,4)
79.14	1.2102	1.7	(5,3,3)
83.75	1.1549	19.7	(5,4,3)
86.50	1.1252	2.2	(5,4,4)

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Energy Properties

Formation Energy/atom

-0.16606

eV/atom

Energy/atom

-3.04974

eV/atom

Energy above Hull

0.0734

eV/atom

Uncorrected Energy

-2.9423

eV/atom

Volume/atom

16.14

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

0.142

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

23.765

GPa

G_VRH

14.191

GPa

Young's Modulus E

35.506

GPa

Poisson Ratio ν

0.251

Pugh Ratio K/G

1.675

Vickers Hardness Est.

2.164

GPa

Ductility

Ductile

Anisotropy

0.256

Lame λ

14.304

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

H · 0.600

Element Family

Alkali-AlkEarth

Solute Fraction

0.400

Interstitial Fraction

0.000

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.2560

Homogeneous Poisson ν

0.2510

Debye Temperature

356.3

Sound Velocity

2,309.5

m/s

Homogeneity

0.2510

Related Tasks

Related computation task IDs (5)

aaaceijg aaadcdmm aaadumek aaaepjug aaafbfkg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-989528

Reference Citation

The crystal structure and related material properties of Rb2AlInH6 were obtained from the Materials Project database (MP-ID: mp-989528, 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_Rb2AlInH6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.11114490
_cell_length_b   6.11114490
_cell_length_c   6.11114490
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Rb2AlInH6
_chemical_formula_sum   'Rb2 Al1 In1 H6'
_cell_volume   161.38112781
_cell_formula_units_Z   1
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  0.25000000  0.25000000  0.25000000  1.0
  Rb  Rb1  1  0.75000000  0.75000000  0.75000000  1.0
  Al  Al2  1  0.00000000  0.00000000  0.00000000  1.0
  In  In3  1  0.50000000  0.50000000  0.50000000  1.0
  H  H4  1  0.20720800  0.79279200  0.79279200  1.0
  H  H5  1  0.20720800  0.79279200  0.20720800  1.0
  H  H6  1  0.79279200  0.20720800  0.79279200  1.0
  H  H7  1  0.79279200  0.79279200  0.20720800  1.0
  H  H8  1  0.20720800  0.20720800  0.79279200  1.0
  H  H9  1  0.79279200  0.20720800  0.20720800  1.0

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