RbSmO2

Elasticity Data ELA

MP-ID: mp-7974 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

RbSmO2

MP-ID

mp-7974

Elements

Sites

Density

6.1130

g/cm³

Volume

72.75

Å³

Cell a

6.8614

Cell b

6.8614

Cell c

6.8614

α Angle

30.27

β Angle

30.27

γ Angle

30.27

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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
13.54	6.5420	32.8	(1,1,1)
27.26	3.2710	48.1	(2,2,2)
29.13	3.0653	2.9	(0,0,1)
29.13	3.0653	5.8	(1,0,0)
30.20	2.9589	100.0	(1,1,0)
34.19	2.6228	40.6	(1,1,2)
34.19	2.6228	81.2	(2,1,1)
36.92	2.4344	2.4	(2,2,1)
43.50	2.0804	7.3	(3,2,2)
47.23	1.9245	28.6	(3,2,3)
47.23	1.9245	14.3	(3,3,2)
50.97	1.7917	39.1	(1,0,-1)
52.99	1.7281	5.9	(2,1,0)
55.39	1.6587	7.9	(3,3,4)
55.39	1.6587	15.7	(4,3,3)
56.25	1.6355	7.4	(4,4,4)
58.76	1.5714	11.6	(2,1,3)
58.76	1.5714	23.2	(3,2,1)
59.79	1.5468	2.9	(4,4,3)
60.40	1.5327	4.9	(0,0,2)
60.40	1.5327	9.9	(2,0,0)
62.81	1.4795	19.7	(2,2,0)
69.20	1.3576	1.1	(3,1,3)
72.01	1.3114	11.9	(4,2,2)

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Energy Properties

Formation Energy/atom

-2.95267

eV/atom

Energy/atom

-6.85143

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.7809

eV/atom

Volume/atom

18.19

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

3.488

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

72.801

GPa

G_VRH

39.626

GPa

Young's Modulus E

100.622

GPa

Poisson Ratio ν

0.270

Pugh Ratio K/G

1.837

Vickers Hardness Est.

5.449

GPa

Ductility

Brittle

Anisotropy

0.960

Lame λ

46.384

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.9600

Homogeneous Poisson ν

0.2700

Homogeneity

0.2700

Related Tasks

Related computation task IDs (5)

aaadmreb aaaeimqm aaaeukrd aaafassq aaafboxw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-7974

Reference Citation

The crystal structure and related material properties of RbSmO2 were obtained from the Materials Project database (MP-ID: mp-7974, 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_RbSmO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.86135100
_cell_length_b   6.86135100
_cell_length_c   6.86135134
_cell_angle_alpha   30.27484125
_cell_angle_beta   30.27484125
_cell_angle_gamma   30.27484258
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RbSmO2
_chemical_formula_sum   'Rb1 Sm1 O2'
_cell_volume   72.75290906
_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  0.00000000  0.00000000  -0.00000000  1.0
  Sm  Sm1  1  0.50000000  0.50000000  0.50000000  1.0
  O  O2  1  0.77329036  0.77329036  0.77329036  1.0
  O  O3  1  0.22670964  0.22670964  0.22670964  1.0

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