RbTmO3

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-981550 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

RbTmO3

MP-ID

mp-981550

Elements

Sites

Density

5.6768

g/cm³

Volume

88.46

Å³

Cell a

4.4556

Cell b

4.4556

Cell c

4.4556

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 12)

2θ	d (Å)	I	hkl
19.93	4.4556	20.3	(1,0,0)
28.33	3.1506	100.0	(1,1,0)
40.49	2.2278	31.1	(2,0,0)
45.52	1.9926	9.4	(2,1,0)
50.15	1.8190	42.1	(2,1,1)
58.60	1.5753	19.9	(2,2,0)
62.54	1.4852	4.4	(3,0,0)
66.34	1.4090	18.5	(3,1,0)
73.65	1.2862	6.6	(2,2,2)
77.19	1.2358	1.9	(3,2,0)
80.69	1.1908	21.8	(3,2,1)
87.59	1.1139	3.2	(4,0,0)

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Energy Properties

Formation Energy/atom

-2.34006

eV/atom

Energy/atom

-6.40145

eV/atom

Energy above Hull

0.2433

eV/atom

Uncorrected Energy

-5.9893

eV/atom

Volume/atom

17.69

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9995

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.022600

μB/Å³

Elastic Properties

K_VRH

74.212

GPa

G_VRH

8.738

GPa

Young's Modulus E

25.224

GPa

Poisson Ratio ν

0.443

Pugh Ratio K/G

8.493

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

-27.906

Lame λ

68.387

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

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

62.310%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.1860

smaller = more stable mixing

VEC

5.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.332

Family

O-rich Multi-Component

Matrix Element

O · 0.600

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

-27.9060

Homogeneous Poisson ν

0.4430

Homogeneity

0.4430

Related Tasks

Related computation task IDs (5)

aaadddfe aaadmgcz aaadwfyj aaaetcbz aaafcilo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-981550

Reference Citation

The crystal structure and related material properties of RbTmO3 were obtained from the Materials Project database (MP-ID: mp-981550, 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_RbTmO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.45564500
_cell_length_b   4.45564500
_cell_length_c   4.45564500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RbTmO3
_chemical_formula_sum   'Rb1 Tm1 O3'
_cell_volume   88.45690593
_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
  Tm  Tm1  1  0.50000000  0.50000000  0.50000000  1.0
  O  O2  1  0.50000000  0.50000000  0.00000000  1.0
  O  O3  1  0.50000000  0.00000000  0.50000000  1.0
  O  O4  1  0.00000000  0.50000000  0.50000000  1.0

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