BaNdCuBO5

High-Entropy Materials HEA

MP-ID: mp-10350 · Space group: P4bm (#100)

Materials Project API

Basic Information

Formula

BaNdCuBO5

MP-ID

mp-10350

Elements

Sites

Density

6.1266

g/cm³

Volume

236.30

Å³

Cell a

5.5549

Cell b

5.5549

Cell c

7.6580

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4bm

Point Group

4mm

Crystal System

Tetragonal

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
11.56	7.6580	11.7	(0,0,1)
22.64	3.9279	29.7	(1,1,0)
23.23	3.8290	13.5	(0,0,2)
25.49	3.4950	2.4	(1,1,1)
32.23	2.7775	45.9	(2,0,0)
32.66	2.7418	100.0	(1,1,2)
34.35	2.6110	1.2	(2,0,1)
35.16	2.5527	2.1	(0,0,3)
40.11	2.2483	29.8	(2,0,2)
42.22	2.1404	4.7	(1,1,3)
46.22	1.9640	25.6	(2,2,0)
47.49	1.9145	8.4	(0,0,4)
47.81	1.9024	2.3	(2,2,1)
52.06	1.7566	9.2	(3,1,0)
52.36	1.7475	8.2	(2,2,2)
53.23	1.7210	10.1	(1,1,4)
53.52	1.7122	1.8	(3,1,1)
57.74	1.5966	36.0	(3,1,2)
58.56	1.5763	16.7	(2,0,4)
64.38	1.4471	1.9	(3,1,3)
67.44	1.3887	6.9	(4,0,0)
68.44	1.3709	11.9	(2,2,4)
72.14	1.3093	1.2	(3,3,0)
72.39	1.3055	3.8	(4,0,2)

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Energy Properties

Formation Energy/atom

-2.84010

eV/atom

Energy/atom

-7.52960

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-7.1479

eV/atom

Volume/atom

13.13

Å³

c/a Ratio

1.3786

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0126

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000050

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.556

Element Family

Metalloid-Nonmetal

Solute Fraction

0.444

Interstitial Fraction

0.111

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3031

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.8339

J/mol·K

Ω Parameter

2.6132

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

55.937%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0210

smaller = more stable mixing

VEC

4.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.892

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8097

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadnopo aaadtfum aaaeghze aaaetobg aaafjfct

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-10350

Reference Citation

The crystal structure and related material properties of BaNdCuBO5 were obtained from the Materials Project database (MP-ID: mp-10350, 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_BaNdCuBO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.55492700
_cell_length_b   5.55492700
_cell_length_c   7.65796200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNdCuBO5
_chemical_formula_sum   'Ba2 Nd2 Cu2 B2 O10'
_cell_volume   236.30337205
_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
  Ba  Ba0  1  0.50000000  0.50000000  0.51241100  1.0
  Ba  Ba1  1  0.00000000  0.00000000  0.51241100  1.0
  Nd  Nd2  1  0.50000000  0.50000000  0.00475200  1.0
  Nd  Nd3  1  0.00000000  0.00000000  0.00475200  1.0
  Cu  Cu4  1  0.00000000  0.50000000  0.78398300  1.0
  Cu  Cu5  1  0.50000000  0.00000000  0.78398300  1.0
  B  B6  1  0.50000000  0.00000000  0.26387600  1.0
  B  B7  1  0.00000000  0.50000000  0.26387600  1.0
  O  O8  1  0.34484700  0.15515300  0.17612700  1.0
  O  O9  1  0.15515300  0.65515300  0.17612700  1.0
  O  O10  1  0.00000000  0.50000000  0.44607100  1.0
  O  O11  1  0.50000000  0.00000000  0.44607100  1.0
  O  O12  1  0.84484700  0.34484700  0.17612700  1.0
  O  O13  1  0.65515300  0.84484700  0.17612700  1.0
  O  O14  1  0.25241600  0.75241600  0.79902600  1.0
  O  O15  1  0.24758400  0.25241600  0.79902600  1.0
  O  O16  1  0.75241600  0.74758400  0.79902600  1.0
  O  O17  1  0.74758400  0.24758400  0.79902600  1.0

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