RbCuO3

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-975364 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

RbCuO3

MP-ID

mp-975364

Elements

Sites

Density

4.9390

g/cm³

Volume

66.24

Å³

Cell a

4.0461

Cell b

4.0461

Cell c

4.0461

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 8)

2θ	d (Å)	I	hkl
31.26	2.8610	100.0	(1,1,0)
38.54	2.3360	8.4	(1,1,1)
44.80	2.0230	38.1	(2,0,0)
55.64	1.6518	38.4	(2,1,1)
65.22	1.4305	22.1	(2,2,0)
74.10	1.2795	16.3	(3,1,0)
78.39	1.2199	2.3	(3,1,1)
82.61	1.1680	7.2	(2,2,2)

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Energy Properties

Formation Energy/atom

-0.65915

eV/atom

Energy/atom

-4.64388

eV/atom

Energy above Hull

0.4270

eV/atom

Uncorrected Energy

-4.2317

eV/atom

Volume/atom

13.25

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.1757

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.032850

μB/Å³

Elastic Properties

K_VRH

84.711

GPa

G_VRH

31.992

GPa

Young's Modulus E

85.245

GPa

Poisson Ratio ν

0.332

Pugh Ratio K/G

2.648

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

0.068

Lame λ

63.383

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

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

63.046%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0747

smaller = more stable mixing

VEC

4.800

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

Related Tasks

Related computation task IDs (5)

aaadcbqc aaadnuuf aaadwdai aaaethat aaafcurn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-975364

Reference Citation

The crystal structure and related material properties of RbCuO3 were obtained from the Materials Project database (MP-ID: mp-975364, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_RbCuO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.04606900
_cell_length_b   4.04606900
_cell_length_c   4.04606900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RbCuO3
_chemical_formula_sum   'Rb1 Cu1 O3'
_cell_volume   66.23687801
_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
  Cu  Cu1  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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