RbTlO2

Elasticity Data ELA

MP-ID: mp-8176 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

RbTlO2

MP-ID

mp-8176

Elements

Sites

Density

7.9248

g/cm³

Volume

67.44

Å³

Cell a

6.7106

Cell b

6.7106

Cell c

6.7106

α Angle

30.13

β Angle

30.13

γ Angle

30.13

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
13.83	6.4013	54.9	(1,1,1)
27.87	3.2007	47.2	(2,2,2)
29.95	2.9839	6.5	(0,1,0)
29.95	2.9839	13.1	(1,0,0)
31.04	2.8814	100.0	(1,1,0)
35.10	2.5567	74.5	(1,2,1)
35.10	2.5567	37.3	(2,1,1)
37.89	2.3743	2.6	(2,1,2)
37.89	2.3743	5.3	(2,2,1)
42.36	2.1338	1.6	(3,3,3)
44.62	2.0308	7.6	(2,3,2)
44.62	2.0308	3.8	(3,2,2)
48.44	1.8793	40.9	(3,3,2)
52.47	1.7439	11.9	(0,1,-1)
52.47	1.7439	11.9	(1,-1,0)
52.47	1.7439	11.9	(1,0,-1)
54.54	1.6826	7.0	(2,0,1)
54.54	1.6826	3.5	(2,1,0)
56.81	1.6206	15.0	(3,4,3)
56.81	1.6206	7.5	(4,3,3)
57.60	1.6003	7.4	(4,4,4)
60.45	1.5314	5.7	(2,1,3)
60.45	1.5314	22.7	(3,1,2)
60.45	1.5314	5.7	(3,2,1)

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Energy Properties

Formation Energy/atom

-1.32191

eV/atom

Energy/atom

-4.63390

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.8948

eV/atom

Volume/atom

16.86

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

0.846

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

69.312

GPa

G_VRH

23.024

GPa

Young's Modulus E

62.186

GPa

Poisson Ratio ν

0.350

Pugh Ratio K/G

3.010

Vickers Hardness Est.

0.451

GPa

Ductility

Brittle

Anisotropy

1.167

Lame λ

53.963

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

1.1670

Homogeneous Poisson ν

0.3500

Debye Temperature

258.8

Sound Velocity

1,916.5

m/s

Homogeneity

0.3500

Related Tasks

Related computation task IDs (7)

aaacmxus aaadmvba aaaehinq aaaengit aaafaojd aaafbyte aaagbnth

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-8176

Reference Citation

The crystal structure and related material properties of RbTlO2 were obtained from the Materials Project database (MP-ID: mp-8176, 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_RbTlO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.71058260
_cell_length_b   6.71058288
_cell_length_c   6.71058303
_cell_angle_alpha   30.12543493
_cell_angle_beta   30.12542842
_cell_angle_gamma   30.12543144
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RbTlO2
_chemical_formula_sum   'Rb1 Tl1 O2'
_cell_volume   67.43939834
_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  0.50000000  0.50000000  0.50000000  1.0
  Tl  Tl1  1  0.00000000  -0.00000000  0.00000000  1.0
  O  O2  1  0.72816061  0.72816061  0.72816061  1.0
  O  O3  1  0.27183939  0.27183939  0.27183939  1.0

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