RbGdO2

Elasticity Data ELA

MP-ID: mp-7976 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

RbGdO2

MP-ID

mp-7976

Elements

Sites

Density

6.4372

g/cm³

Volume

70.87

Å³

Cell a

6.8331

Cell b

6.8331

Cell c

6.8331

α Angle

30.05

β Angle

30.05

γ Angle

30.05

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
13.58	6.5198	45.2	(1,1,1)
27.36	3.2599	61.2	(2,2,2)
29.47	3.0310	12.2	(1,0,0)
30.54	2.9274	83.1	(1,0,1)
30.54	2.9274	41.5	(1,1,0)
34.51	2.5989	50.0	(1,1,2)
34.51	2.5989	100.0	(2,1,1)
37.25	2.4142	2.4	(2,1,2)
37.25	2.4142	1.2	(2,2,1)
43.82	2.0659	3.3	(2,2,3)
43.82	2.0659	6.6	(3,2,2)
47.56	1.9121	35.4	(3,2,3)
47.56	1.9121	17.7	(3,3,2)
51.60	1.7714	47.8	(1,0,-1)
53.61	1.7094	5.3	(2,0,1)
53.61	1.7094	2.7	(2,1,0)
55.73	1.6493	9.9	(3,3,4)
55.73	1.6493	19.8	(4,3,3)
56.46	1.6299	9.2	(4,4,4)
59.38	1.5564	28.9	(3,1,2)
59.38	1.5564	14.4	(3,2,1)
60.15	1.5384	2.6	(4,3,4)
60.15	1.5384	1.3	(4,4,3)
60.54	1.5294	1.8	(1,1,-1)

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Energy Properties

Formation Energy/atom

-2.97964

eV/atom

Energy/atom

-9.21779

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.2005

eV/atom

Volume/atom

17.72

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

3.011

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.098780

μB/Å³

Elastic Properties

K_VRH

76.184

GPa

G_VRH

39.962

GPa

Young's Modulus E

102.044

GPa

Poisson Ratio ν

0.277

Pugh Ratio K/G

1.906

Vickers Hardness Est.

5.131

GPa

Ductility

Brittle

Anisotropy

0.897

Lame λ

49.543

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

0.8970

Homogeneous Poisson ν

0.2770

Debye Temperature

381.6

Sound Velocity

2,775.0

m/s

Homogeneity

0.2770

Related Tasks

Related computation task IDs (6)

aaabljjm aaaemmbq aaaeutpw aaafairh aaafsrcy aaagbnuh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-7976

Reference Citation

The crystal structure and related material properties of RbGdO2 were obtained from the Materials Project database (MP-ID: mp-7976, 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_RbGdO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.83307070
_cell_length_b   6.83307070
_cell_length_c   6.83307166
_cell_angle_alpha   30.04924851
_cell_angle_beta   30.04924851
_cell_angle_gamma   30.04925106
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RbGdO2
_chemical_formula_sum   'Rb1 Gd1 O2'
_cell_volume   70.86605509
_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
  Gd  Gd1  1  0.50000000  0.50000000  0.50000000  1.0
  O  O2  1  0.77382242  0.77382242  0.77382242  1.0
  O  O3  1  0.22617758  0.22617758  0.22617758  1.0

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