RbHO

Elasticity Data ELA

MP-ID: mp-626620 · Space group: Cmc2_1 (#36)

Materials Project API

Basic Information

Formula

RbHO

MP-ID

mp-626620

Elements

Sites

Density

3.6458

g/cm³

Volume

93.35

Å³

Cell a

5.7736

Cell b

5.7736

Cell c

4.2027

α Angle

90.00

β Angle

90.00

γ Angle

138.22

Space Group

Cmc2_1

Point Group

mm2

Crystal System

Orthorhombic

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
23.12	3.8471	29.6	(1,0,0)
26.89	3.3152	61.5	(1,-1,1)
31.53	2.8377	100.0	(1,0,1)
33.07	2.7086	38.2	(2,-1,0)
33.22	2.6970	33.1	(2,-2,0)
39.58	2.2767	33.0	(2,-1,1)
39.71	2.2698	6.8	(2,-2,1)
43.05	2.1013	18.4	(0,0,2)
43.98	2.0589	17.9	(1,1,0)
49.42	1.8442	9.4	(1,0,2)
52.31	1.7490	20.5	(2,0,1)
52.61	1.7397	24.7	(3,-2,1)
55.33	1.6603	16.8	(2,-1,2)
55.43	1.6576	14.3	(2,-2,2)
55.60	1.6531	7.9	(3,-3,1)
56.21	1.6365	13.6	(3,-1,0)
60.73	1.5250	3.4	(3,-1,1)
63.23	1.4706	11.0	(1,1,2)
64.57	1.4434	8.5	(4,-3,0)
68.77	1.3651	1.4	(4,-3,1)
68.97	1.3616	1.8	(2,1,0)
69.30	1.3559	4.8	(1,-1,3)
69.74	1.3485	2.1	(4,-4,0)
71.70	1.3163	8.2	(1,0,3)

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Energy Properties

Formation Energy/atom

-1.51254

eV/atom

Energy/atom

-4.62043

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-9.1951

eV/atom

Volume/atom

15.56

Å³

c/a Ratio

0.7279

Electronic Properties

Metallic

Non-metal

Band Gap

3.337

Direct Gap

Yes

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

26.262

GPa

G_VRH

13.038

GPa

Young's Modulus E

33.560

GPa

Poisson Ratio ν

0.287

Pugh Ratio K/G

2.014

Vickers Hardness Est.

0.959

GPa

Ductility

Brittle

Anisotropy

0.395

Lame λ

17.570

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Rb · 0.333

Element Family

Alkali-AlkEarth

Solute Fraction

0.667

Interstitial Fraction

0.000

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.3950

Homogeneous Poisson ν

0.2870

Homogeneity

0.2870

Related Tasks

Related computation task IDs (7)

aaabmkat aaaclsfg aaaencpz aaafaefv aaafxgmd aaagaahl aaagbnan

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-626620

Reference Citation

The crystal structure and related material properties of RbHO were obtained from the Materials Project database (MP-ID: mp-626620, 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_RbHO
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.77362740
_cell_length_b   5.77362740
_cell_length_c   4.20268733
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   138.21648562
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RbHO
_chemical_formula_sum   'Rb2 H2 O2'
_cell_volume   93.34823256
_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  0.63821008  0.36178992  0.26105990  1.0
  Rb  Rb1  1  0.36178992  0.63821008  0.76105990  1.0
  H  H2  1  0.96775165  0.03224835  0.39679226  1.0
  H  H3  1  0.03224835  0.96775165  0.89679226  1.0
  O  O4  1  0.90179090  0.09820910  0.23753985  1.0
  O  O5  1  0.09820910  0.90179090  0.73753985  1.0

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