KTlO2

Elasticity Data ELA

MP-ID: mp-8175 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

KTlO2

MP-ID

mp-8175

Elements

Sites

Density

7.2576

g/cm³

Volume

63.03

Å³

Cell a

6.4197

Cell b

6.4197

Cell c

6.4197

α Angle

31.21

β Angle

31.21

γ Angle

31.21

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
14.52	6.1022	100.0	(1,1,1)
29.27	3.0511	31.3	(2,2,2)
30.28	2.9517	14.9	(1,0,0)
30.28	2.9517	29.8	(0,1,0)
31.47	2.8429	48.8	(1,0,1)
31.47	2.8429	24.4	(1,1,0)
35.87	2.5036	88.1	(2,1,1)
38.88	2.3163	6.6	(1,2,2)
38.88	2.3163	13.2	(2,2,1)
44.54	2.0341	4.1	(3,3,3)
46.11	1.9687	20.1	(3,2,2)
50.20	1.8174	10.3	(2,3,3)
50.20	1.8174	20.5	(3,3,2)
53.03	1.7268	18.8	(1,0,-1)
53.03	1.7268	9.4	(0,1,-1)
55.29	1.6615	14.0	(2,1,0)
55.29	1.6615	7.0	(1,2,0)
59.17	1.5614	14.7	(4,3,3)
60.71	1.5256	5.2	(4,4,4)
61.73	1.5028	11.9	(3,1,2)
61.73	1.5028	8.0	(3,2,1)
61.73	1.5028	4.0	(2,3,1)
62.29	1.4905	2.2	(1,-1,-1)
62.29	1.4905	2.2	(1,-1,1)

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Energy Properties

Formation Energy/atom

-1.38432

eV/atom

Energy/atom

-4.73401

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.9802

eV/atom

Volume/atom

15.76

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

0.882

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

71.739

GPa

G_VRH

27.414

GPa

Young's Modulus E

72.950

GPa

Poisson Ratio ν

0.331

Pugh Ratio K/G

2.617

Vickers Hardness Est.

1.502

GPa

Ductility

Brittle

Anisotropy

0.570

Lame λ

53.463

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

0.5700

Homogeneous Poisson ν

0.3310

Debye Temperature

285.8

Sound Velocity

2,179.5

m/s

Homogeneity

0.3310

Related Tasks

Related computation task IDs (6)

aaadmrbq aaaegtwm aaaenmhv aaafarmo aaafyhfp aaagbmuh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-8175

Reference Citation

The crystal structure and related material properties of KTlO2 were obtained from the Materials Project database (MP-ID: mp-8175, 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_KTlO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.41973073
_cell_length_b   6.41973060
_cell_length_c   6.41973098
_cell_angle_alpha   31.20684110
_cell_angle_beta   31.20684505
_cell_angle_gamma   31.20684770
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTlO2
_chemical_formula_sum   'K1 Tl1 O2'
_cell_volume   63.02965927
_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
  K  K0  1  0.50000000  0.50000000  0.50000000  1.0
  Tl  Tl1  1  -0.00000000  0.00000000  0.00000000  1.0
  O  O2  1  0.73208426  0.73208426  0.73208426  1.0
  O  O3  1  0.26791574  0.26791574  0.26791574  1.0

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