Ba2NdNb(CuO4)2

高熵材料 HEA

MP-ID: mp-10062 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

Ba2NdNb(CuO4)2

MP-ID

mp-10062

Elements

Sites

Density

6.5208

g/cm³

Volume

195.29

Å³

Cell a

4.0021

Cell b

4.0021

Cell c

12.1931

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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
7.25	12.1931	4.1	(0,0,1)
21.87	4.0644	2.0	(0,0,3)
22.21	4.0021	7.1	(1,0,0)
23.39	3.8025	4.7	(1,0,1)
26.64	3.3456	6.7	(1,0,2)
29.30	3.0483	1.2	(0,0,4)
31.37	2.8517	100.0	(1,0,3)
31.62	2.8299	53.1	(1,1,0)
36.86	2.4386	6.6	(0,0,5)
37.07	2.4250	13.4	(1,0,4)
38.77	2.3224	12.8	(1,1,3)
43.64	2.0739	4.2	(1,1,4)
44.59	2.0322	7.4	(0,0,6)
45.32	2.0010	34.3	(2,0,0)
49.33	1.8473	3.6	(1,1,5)
50.86	1.7953	1.1	(2,0,3)
51.03	1.7898	1.8	(2,1,0)
51.62	1.7708	1.0	(2,1,1)
52.54	1.7419	2.5	(0,0,7)
53.35	1.7173	2.0	(2,1,2)
54.88	1.6728	1.0	(2,0,4)
55.68	1.6507	11.7	(1,1,6)
56.15	1.6380	38.1	(2,1,3)
57.72	1.5972	5.3	(1,0,7)

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Energy Properties

Formation Energy/atom

-2.67501

eV/atom

Energy/atom

-7.42426

eV/atom

Energy above Hull

0.0048

eV/atom

Uncorrected Energy

-7.0317

eV/atom

Volume/atom

13.95

Å³

c/a Ratio

3.0467

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0014

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2528

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.4155

J/mol·K

Ω Parameter

11.4189

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

55.602%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0550

smaller = more stable mixing

VEC

4.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.599

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7784

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (4)

aaaddpxi aaadmzkx aaadsozm aaafiesm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-10062

Reference Citation

The crystal structure and related material properties of Ba2NdNb(CuO4)2 were obtained from the Materials Project database (MP-ID: mp-10062, 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_Ba2NdNb(CuO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.00206600
_cell_length_b   4.00206600
_cell_length_c   12.19306300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2NdNb(CuO4)2
_chemical_formula_sum   'Ba2 Nd1 Nb1 Cu2 O8'
_cell_volume   195.29058699
_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
  Ba  Ba0  1  0.50000000  0.50000000  0.80412700  1.0
  Ba  Ba1  1  0.50000000  0.50000000  0.19587300  1.0
  Nd  Nd2  1  0.50000000  0.50000000  0.50000000  1.0
  Nb  Nb3  1  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu4  1  0.00000000  0.00000000  0.36092700  1.0
  Cu  Cu5  1  0.00000000  0.00000000  0.63907300  1.0
  O  O6  1  0.50000000  0.00000000  0.62460100  1.0
  O  O7  1  0.00000000  0.50000000  0.62460100  1.0
  O  O8  1  0.50000000  0.00000000  0.37539900  1.0
  O  O9  1  0.00000000  0.50000000  0.37539900  1.0
  O  O10  1  0.00000000  0.50000000  0.00000000  1.0
  O  O11  1  0.50000000  0.00000000  0.00000000  1.0
  O  O12  1  0.00000000  0.00000000  0.16394800  1.0
  O  O13  1  0.00000000  0.00000000  0.83605200  1.0

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