Rb3NbO8

Elasticity Data ELA

MP-ID: mp-9808 · Space group: I-42m (#121)

Materials Project API

Basic Information

Formula

Rb3NbO8

MP-ID

mp-9808

Elements

Sites

Density

3.9277

g/cm³

Volume

201.79

Å³

Cell a

6.4184

Cell b

6.4184

Cell c

6.4184

α Angle

103.29

β Angle

112.65

γ Angle

112.65

Space Group

I-42m

Point Group

-42m

Crystal System

Tetragonal

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
16.70	5.3077	1.9	(0,0,1)
16.70	5.3077	5.6	(0,1,0)
17.62	5.0331	1.5	(1,0,0)
17.62	5.0331	1.5	(0,1,-1)
25.02	3.5589	48.2	(1,1,-1)
28.58	3.1233	100.0	(0,1,1)
30.24	2.9559	1.0	(1,0,1)
30.24	2.9559	3.1	(1,1,0)
35.68	2.5165	38.3	(2,0,0)
39.64	2.2739	1.2	(1,2,-1)
42.49	2.1275	1.4	(1,1,1)
45.55	1.9915	9.5	(2,-2,-2)
46.33	1.9596	44.2	(1,2,0)
46.33	1.9596	14.7	(2,1,-3)
47.45	1.9162	1.3	(2,1,0)
51.35	1.7795	4.3	(2,-2,2)
51.35	1.7795	4.3	(2,2,-2)
52.67	1.7379	14.5	(1,-1,-3)
57.94	1.5916	13.0	(3,1,-1)
59.16	1.5617	12.0	(0,2,2)
59.16	1.5617	4.0	(4,-2,-2)
59.82	1.5461	12.8	(2,1,1)
71.04	1.3269	2.1	(0,0,4)
71.04	1.3269	6.4	(0,4,0)

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Energy Properties

Formation Energy/atom

-1.67932

eV/atom

Energy/atom

-6.06487

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-11.0101

eV/atom

Volume/atom

16.82

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

2.622

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

27.894

GPa

G_VRH

13.316

GPa

Young's Modulus E

34.464

GPa

Poisson Ratio ν

0.294

Pugh Ratio K/G

2.095

Vickers Hardness Est.

0.829

GPa

Ductility

Brittle

Anisotropy

0.772

Lame λ

19.017

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.000

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.7720

Homogeneous Poisson ν

0.2940

Debye Temperature

412.0

Sound Velocity

2,055.1

m/s

Homogeneity

0.2940

Related Tasks

Related computation task IDs (6)

aaacllzb aaadmylr aaaelnix aaaensxw aaaezoox aaafixpa

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9808

Reference Citation

The crystal structure and related material properties of Rb3NbO8 were obtained from the Materials Project database (MP-ID: mp-9808, 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_Rb3NbO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.41841142
_cell_length_b   6.41841146
_cell_length_c   6.41841174
_cell_angle_alpha   103.28584322
_cell_angle_beta   112.64965496
_cell_angle_gamma   112.64966071
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Rb3NbO8
_chemical_formula_sum   'Rb3 Nb1 O8'
_cell_volume   201.79231382
_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  0.50000000  0.50000000  1.0
  Rb  Rb1  1  0.50000000  0.75000000  0.25000000  1.0
  Rb  Rb2  1  0.50000000  0.25000000  0.75000000  1.0
  Nb  Nb3  1  -0.00000000  0.00000000  -0.00000000  1.0
  O  O4  1  0.27441447  0.95066653  0.95066653  1.0
  O  O5  1  0.00000000  0.04933347  0.32374694  1.0
  O  O6  1  0.00000000  0.32374694  0.04933347  1.0
  O  O7  1  0.72558553  0.67625306  0.67625306  1.0
  O  O8  1  0.58728599  0.77340081  0.77340081  1.0
  O  O9  1  -0.00000000  0.22659919  0.81388618  1.0
  O  O10  1  -0.00000000  0.81388618  0.22659919  1.0
  O  O11  1  0.41271401  0.18611382  0.18611382  1.0

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