BaCuO2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-884675 · Space group: Pbam (#55)

Materials Project API

Basic Information

Formula

BaCuO2

MP-ID

mp-884675

Elements

Sites

Density

5.7866

g/cm³

Volume

267.30

Å³

Cell a

3.7028

Cell b

6.0611

Cell c

11.9104

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pbam

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

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
14.88	5.9552	7.7	(0,0,2)
20.91	4.2479	7.8	(0,1,2)
24.03	3.7028	6.1	(1,0,0)
29.24	3.0541	1.1	(1,1,1)
29.47	3.0306	36.4	(0,2,0)
30.01	2.9776	29.6	(0,0,4)
30.44	2.9370	1.7	(0,2,1)
32.07	2.7912	100.0	(1,1,2)
33.53	2.6725	6.3	(0,1,4)
36.34	2.4723	1.1	(1,1,3)
38.38	2.3452	7.8	(1,2,0)
38.81	2.3204	4.9	(1,0,4)
41.38	2.1821	1.9	(1,2,2)
41.68	2.1670	7.5	(1,1,4)
42.56	2.1240	29.3	(0,2,4)
49.22	1.8514	11.8	(2,0,0)
49.47	1.8424	1.6	(1,2,4)
52.14	1.7542	1.5	(1,3,1)
52.29	1.7495	2.2	(1,0,6)
53.94	1.6998	20.4	(1,3,2)
54.03	1.6972	1.6	(2,1,2)
54.60	1.6809	18.8	(1,1,6)
54.92	1.6719	1.2	(0,3,4)
55.32	1.6606	2.1	(0,2,6)

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Energy Properties

Formation Energy/atom

-1.88213

eV/atom

Energy/atom

-5.86066

eV/atom

Energy above Hull

0.1098

eV/atom

Uncorrected Energy

-5.5172

eV/atom

Volume/atom

16.71

Å³

c/a Ratio

3.2166

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.4576

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.012940

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

55.009%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0831

smaller = more stable mixing

VEC

5.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzfuy aaadajmm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-884675

Reference Citation

The crystal structure and related material properties of BaCuO2 were obtained from the Materials Project database (MP-ID: mp-884675, 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_BaCuO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.70276200
_cell_length_b   6.06111700
_cell_length_c   11.91043100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCuO2
_chemical_formula_sum   'Ba4 Cu4 O8'
_cell_volume   267.30429871
_cell_formula_units_Z   4
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
  Ba  Ba0  1  0.50000000  0.73097600  0.64271700  1.0
  Ba  Ba1  1  0.50000000  0.26902400  0.35728300  1.0
  Ba  Ba2  1  0.50000000  0.23097600  0.85728300  1.0
  Ba  Ba3  1  0.50000000  0.76902400  0.14271700  1.0
  Cu  Cu4  1  0.00000000  0.73339500  0.87369800  1.0
  Cu  Cu5  1  0.00000000  0.26660500  0.12630200  1.0
  Cu  Cu6  1  0.00000000  0.23339500  0.62630200  1.0
  Cu  Cu7  1  0.00000000  0.76660500  0.37369800  1.0
  O  O8  1  0.50000000  0.73890000  0.41452700  1.0
  O  O9  1  0.50000000  0.76110000  0.91452700  1.0
  O  O10  1  0.00000000  0.00838400  0.26046600  1.0
  O  O11  1  0.00000000  0.99161600  0.73953400  1.0
  O  O12  1  0.50000000  0.26110000  0.58547300  1.0
  O  O13  1  0.50000000  0.23890000  0.08547300  1.0
  O  O14  1  0.00000000  0.50838400  0.23953400  1.0
  O  O15  1  0.00000000  0.49161600  0.76046600  1.0

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