Sr2TbIrO6

High-Entropy Materials HEA Elasticity Data ELA

MP-ID: mp-6362 · Space group: P2_1/c (#14)

Materials Project API

Basic Information

Formula

Sr2TbIrO6

MP-ID

mp-6362

Elements

Sites

Density

7.2641

g/cm³

Volume

284.55

Å³

Cell a

5.8909

Cell b

5.8331

Cell c

10.0928

α Angle

55.13

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/c

Point Group

2/m

Crystal System

Monoclinic

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
18.48	4.8002	2.2	(1,0,1)
18.54	4.7859	1.9	(0,1,0)
21.44	4.1448	41.3	(1,1,1)
21.46	4.1404	19.5	(0,0,2)
23.96	3.7145	1.2	(1,1,0)
24.06	3.6985	1.2	(1,1,2)
30.35	2.9454	48.7	(2,0,0)
30.43	2.9373	100.0	(1,1,-1)
30.60	2.9214	98.8	(1,1,3)
30.65	2.9165	48.5	(0,2,2)
32.26	2.7751	1.5	(2,0,1)
36.11	2.4876	1.4	(1,2,3)
37.47	2.4001	2.7	(2,0,2)
37.59	2.3929	1.3	(0,2,0)
37.87	2.3758	1.2	(0,2,4)
43.68	2.0724	51.4	(2,2,2)
43.73	2.0702	27.1	(0,0,4)
45.01	2.0141	1.1	(2,0,3)
48.94	1.8610	6.8	(3,1,1)
49.05	1.8573	4.7	(2,2,0)
49.08	1.8561	5.0	(1,1,-3)
49.28	1.8492	5.6	(2,2,4)
49.31	1.8480	4.1	(1,1,5)
49.36	1.8463	4.1	(1,3,3)

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Energy Properties

Formation Energy/atom

-2.77270

eV/atom

Energy/atom

-7.42759

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-7.0154

eV/atom

Volume/atom

14.23

Å³

c/a Ratio

1.7133

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0021

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.014060

μB/Å³

Elastic Properties

K_VRH

138.501

GPa

G_VRH

61.191

GPa

Young's Modulus E

160.009

GPa

Poisson Ratio ν

0.307

Pugh Ratio K/G

2.263

Vickers Hardness Est.

5.534

GPa

Ductility

Brittle

Anisotropy

0.512

Lame λ

97.707

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0889

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0531

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

56.036%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0994

smaller = more stable mixing

VEC

4.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7855

SS Former

Phase Tendency

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.5120

Homogeneous Poisson ν

0.3070

Debye Temperature

589.7

Sound Velocity

3,245.0

m/s

Homogeneity

0.3070

Related Tasks

Related computation task IDs (5)

aaadngxx aaadtecw aaaefoju aaaetoaq aaafjepk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-6362

Reference Citation

The crystal structure and related material properties of Sr2TbIrO6 were obtained from the Materials Project database (MP-ID: mp-6362, 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_Sr2TbIrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.89088600
_cell_length_b   5.83309600
_cell_length_c   10.09276804
_cell_angle_alpha   55.13195572
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2TbIrO6
_chemical_formula_sum   'Sr4 Tb2 Ir2 O12'
_cell_volume   284.54646315
_cell_formula_units_Z   2
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
  Sr  Sr0  1  0.46355900  0.75941900  0.24916300  1.0
  Sr  Sr1  1  0.96355900  0.24058100  0.25083700  1.0
  Sr  Sr2  1  0.03644100  0.75941900  0.74916300  1.0
  Sr  Sr3  1  0.53644100  0.24058100  0.75083700  1.0
  Tb  Tb4  1  0.50000000  0.50000000  0.00000000  1.0
  Tb  Tb5  1  0.00000000  0.50000000  0.50000000  1.0
  Ir  Ir6  1  0.00000000  0.00000000  0.00000000  1.0
  Ir  Ir7  1  0.50000000  0.00000000  0.50000000  1.0
  O  O8  1  0.19972700  0.23224200  0.03823200  1.0
  O  O9  1  0.69972700  0.76775800  0.46176800  1.0
  O  O10  1  0.80027300  0.76775800  0.96176800  1.0
  O  O11  1  0.30027300  0.23224200  0.53823200  1.0
  O  O12  1  0.72855400  0.15615700  0.04027400  1.0
  O  O13  1  0.22855400  0.84384300  0.45972600  1.0
  O  O14  1  0.27144600  0.84384300  0.95972600  1.0
  O  O15  1  0.77144600  0.15615700  0.54027400  1.0
  O  O16  1  0.51854600  0.30790800  0.26579400  1.0
  O  O17  1  0.01854600  0.69209200  0.23420600  1.0
  O  O18  1  0.48145400  0.69209200  0.73420600  1.0
  O  O19  1  0.98145400  0.30790800  0.76579400  1.0

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