CeCuO3

高熵材料 HEA 传统材料 TRA

MP-ID: mp-977389 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

CeCuO3

MP-ID

mp-977389

Elements

Sites

Density

7.4214

g/cm³

Volume

56.31

Å³

Cell a

3.8329

Cell b

3.8329

Cell c

3.8329

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 11)

2θ	d (Å)	I	hkl
23.21	3.8329	8.8	(1,0,0)
33.05	2.7103	100.0	(1,1,0)
40.78	2.2129	14.1	(1,1,1)
47.44	1.9165	31.4	(2,0,0)
53.45	1.7141	4.6	(2,1,0)
59.03	1.5648	37.9	(2,1,1)
69.35	1.3551	18.3	(2,2,0)
74.23	1.2776	2.6	(2,2,1)
78.99	1.2121	16.1	(3,1,0)
83.68	1.1557	4.6	(3,1,1)
88.33	1.1065	6.3	(2,2,2)

Get direct link

Energy Properties

Formation Energy/atom

-2.33419

eV/atom

Energy/atom

-7.31019

eV/atom

Energy above Hull

0.3992

eV/atom

Uncorrected Energy

-6.8980

eV/atom

Volume/atom

11.26

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.5691

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.010110

μB/Å³

Elastic Properties

Elastic data not available

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

1.1628

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

51.313%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9771

smaller = more stable mixing

VEC

5.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.520

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadnvon aaaduund aaadycxm aaaetfdq aaafslkt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-977389

Reference Citation

The crystal structure and related material properties of CeCuO3 were obtained from the Materials Project database (MP-ID: mp-977389, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_CeCuO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.83289500
_cell_length_b   3.83289500
_cell_length_c   3.83289500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeCuO3
_chemical_formula_sum   'Ce1 Cu1 O3'
_cell_volume   56.30938272
_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
  Ce  Ce0  1  0.50000000  0.50000000  0.50000000  1.0
  Cu  Cu1  1  0.00000000  0.00000000  0.00000000  1.0
  O  O2  1  0.00000000  0.00000000  0.50000000  1.0
  O  O3  1  0.00000000  0.50000000  0.00000000  1.0
  O  O4  1  0.50000000  0.00000000  0.00000000  1.0

Get direct link