Nb2Zn2BiO8

High-Entropy Materials HEA

MP-ID: mp-1045676 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

Nb2Zn2BiO8

MP-ID

mp-1045676

Elements

Sites

Density

6.3875

g/cm³

Volume

339.83

Å³

Cell a

10.8225

Cell b

10.8225

Cell c

5.4528

α Angle

88.22

β Angle

88.22

γ Angle

32.17

Space Group

C2/c

Point Group

2/m

Crystal System

Monoclinic

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
8.51	10.3934	21.6	(1,1,0)
17.06	5.1967	12.4	(2,2,0)
19.58	4.5342	24.4	(2,1,0)
22.35	3.9771	8.5	(1,0,1)
22.56	3.9417	8.8	(1,0,-1)
25.28	3.5224	71.8	(2,1,1)
25.71	3.4645	6.4	(3,3,0)
25.82	3.4500	37.3	(2,1,-1)
26.08	3.4166	43.9	(3,2,0)
29.80	2.9982	23.0	(1,-1,0)
30.51	2.9300	74.9	(3,2,1)
31.04	2.8807	4.1	(2,0,0)
31.27	2.8608	100.0	(3,2,-1)
32.87	2.7250	54.7	(0,0,2)
33.68	2.6611	3.0	(4,3,0)
34.13	2.6269	59.3	(1,-1,1)
34.29	2.6153	3.8	(1,1,-2)
34.52	2.5984	17.5	(4,4,0)
34.54	2.5970	6.3	(3,1,0)
35.37	2.5375	1.2	(2,0,-1)
37.77	2.3819	7.7	(2,2,-2)
38.15	2.3592	9.5	(3,1,1)
38.17	2.3577	4.0	(2,1,2)
38.92	2.3142	1.2	(2,1,-2)

Get direct link

Energy Properties

Formation Energy/atom

-2.32009

eV/atom

Energy/atom

-7.41208

eV/atom

Energy above Hull

0.0991

eV/atom

Uncorrected Energy

-6.9893

eV/atom

Volume/atom

13.07

Å³

c/a Ratio

0.5038

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0149

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.005930

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.615

Element Family

Metalloid-Nonmetal

Solute Fraction

0.385

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0720

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9127

J/mol·K

Ω Parameter

10.5059

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

44.742%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8504

smaller = more stable mixing

VEC

5.462

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.513

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7733

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachmxp aaacycer

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1045676

Reference Citation

The crystal structure and related material properties of Nb2Zn2BiO8 were obtained from the Materials Project database (MP-ID: mp-1045676, 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_Nb2Zn2BiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.82245147
_cell_length_b   10.82245147
_cell_length_c   5.45280347
_cell_angle_alpha   88.22202559
_cell_angle_beta   88.22202559
_cell_angle_gamma   32.16645070
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2Zn2BiO8
_chemical_formula_sum   'Nb4 Zn4 Bi2 O16'
_cell_volume   339.83406592
_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
  Nb  Nb0  1  0.03570600  0.71642200  0.22663200  1.0
  Nb  Nb1  1  0.28357800  0.96429400  0.27336800  1.0
  Nb  Nb2  1  0.96429400  0.28357800  0.77336800  1.0
  Nb  Nb3  1  0.71642200  0.03570600  0.72663200  1.0
  Zn  Zn4  1  0.87756400  0.56286800  0.27310700  1.0
  Zn  Zn5  1  0.43713200  0.12243600  0.22689300  1.0
  Zn  Zn6  1  0.12243600  0.43713200  0.72689300  1.0
  Zn  Zn7  1  0.56286800  0.87756400  0.77310700  1.0
  Bi  Bi8  1  0.69133300  0.30866700  0.25000000  1.0
  Bi  Bi9  1  0.30866700  0.69133300  0.75000000  1.0
  O  O10  1  0.01386400  0.83508900  0.53725300  1.0
  O  O11  1  0.16491100  0.98613600  0.96274700  1.0
  O  O12  1  0.98613600  0.16491100  0.46274700  1.0
  O  O13  1  0.83508900  0.01386400  0.03725300  1.0
  O  O14  1  0.32097100  0.55419500  0.11576600  1.0
  O  O15  1  0.44580500  0.67902900  0.38423400  1.0
  O  O16  1  0.67902900  0.44580500  0.88423400  1.0
  O  O17  1  0.55419500  0.32097100  0.61576600  1.0
  O  O18  1  0.93139100  0.71177500  0.92355600  1.0
  O  O19  1  0.28822500  0.06860900  0.57644400  1.0
  O  O20  1  0.44601400  0.15588100  0.86072100  1.0
  O  O21  1  0.84411900  0.55398600  0.63927900  1.0
  O  O22  1  0.55398600  0.84411900  0.13927900  1.0
  O  O23  1  0.15588100  0.44601400  0.36072100  1.0
  O  O24  1  0.71177500  0.93139100  0.42355600  1.0
  O  O25  1  0.06860900  0.28822500  0.07644400  1.0

Get direct link