RbNdO2

Elasticity Data ELA

MP-ID: mp-7973 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

RbNdO2

MP-ID

mp-7973

Elements

Sites

Density

5.7648

g/cm³

Volume

75.38

Å³

Cell a

6.8850

Cell b

6.8850

Cell c

6.8850

α Angle

30.69

β Angle

30.69

γ Angle

30.69

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
13.51	6.5557	23.5	(1,1,1)
27.21	3.2778	37.6	(2,2,2)
28.65	3.1159	6.2	(1,0,0)
29.73	3.0048	81.2	(1,1,0)
33.75	2.6558	100.0	(2,1,1)
36.50	2.4615	1.6	(2,2,1)
43.11	2.0984	3.6	(3,2,2)
43.11	2.0984	1.8	(2,2,3)
46.85	1.9394	11.6	(3,3,2)
46.85	1.9394	23.2	(3,2,3)
50.06	1.8220	32.6	(1,0,-1)
52.10	1.7554	4.4	(2,1,0)
55.02	1.6691	12.4	(4,3,3)
55.02	1.6691	6.2	(3,3,4)
56.12	1.6389	5.9	(4,4,4)
57.91	1.5925	28.2	(3,2,1)
59.32	1.5579	12.2	(2,0,0)
59.42	1.5556	1.4	(4,3,4)
61.74	1.5024	16.4	(2,2,0)
70.98	1.3279	9.8	(4,2,2)
73.84	1.2834	8.7	(5,5,4)
77.57	1.2307	6.8	(4,4,2)
78.50	1.2185	13.3	(5,4,3)
81.25	1.1841	6.9	(2,1,-1)

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Energy Properties

Formation Energy/atom

-2.90166

eV/atom

Energy/atom

-6.81281

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.6436

eV/atom

Volume/atom

18.85

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

3.426

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

68.969

GPa

G_VRH

36.925

GPa

Young's Modulus E

94.000

GPa

Poisson Ratio ν

0.273

Pugh Ratio K/G

1.868

Vickers Hardness Est.

4.952

GPa

Ductility

Brittle

Anisotropy

0.960

Lame λ

44.352

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

0.2730

Debye Temperature

384.3

Sound Velocity

2,817.4

m/s

Homogeneity

0.2730

Related Tasks

Related computation task IDs (6)

aaadmuyp aaaehmuv aaaemzol aaafarag aaafihuw aaagbnpt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-7973

Reference Citation

The crystal structure and related material properties of RbNdO2 were obtained from the Materials Project database (MP-ID: mp-7973, 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_RbNdO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.88495612
_cell_length_b   6.88495612
_cell_length_c   6.88495594
_cell_angle_alpha   30.68973178
_cell_angle_beta   30.68973178
_cell_angle_gamma   30.68973060
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RbNdO2
_chemical_formula_sum   'Rb1 Nd1 O2'
_cell_volume   75.38439620
_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
  Nd  Nd1  1  0.50000000  0.50000000  0.50000000  1.0
  O  O2  1  0.77255288  0.77255288  0.77255288  1.0
  O  O3  1  0.22744712  0.22744712  0.22744712  1.0

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