MgNiBiO5

High-Entropy Materials HEA

MP-ID: mp-1042799 · Space group: Pbca (#61)

Materials Project API

Basic Information

Formula

MgNiBiO5

MP-ID

mp-1042799

Elements

Sites

Density

6.2580

g/cm³

Volume

789.62

Å³

Cell a

5.2549

Cell b

10.0422

Cell c

14.9632

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pbca

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
11.83	7.4816	51.6	(0,0,2)
14.77	5.9996	1.3	(0,1,2)
17.66	5.0211	1.4	(0,2,0)
19.97	4.4457	3.5	(1,1,1)
21.31	4.1692	6.6	(0,2,2)
23.79	3.7408	21.9	(0,0,4)
25.24	3.5280	46.6	(1,2,1)
29.23	3.0555	1.3	(0,3,2)
29.78	2.9998	2.0	(0,2,4)
30.45	2.9352	100.0	(1,2,3)
34.12	2.6275	11.5	(2,0,0)
35.77	2.5105	9.1	(0,4,0)
36.01	2.4939	9.0	(0,0,6)
36.24	2.4790	10.9	(2,0,2)
37.80	2.3801	8.4	(0,4,2)
39.01	2.3092	13.1	(1,2,5)
40.01	2.2535	1.6	(1,3,4)
40.27	2.2398	5.6	(1,4,1)
40.59	2.2229	1.9	(2,2,2)
42.02	2.1501	8.6	(2,0,4)
43.41	2.0846	6.2	(0,4,4)
43.90	2.0625	1.4	(1,4,3)
45.91	1.9765	1.0	(2,2,4)
48.68	1.8704	1.3	(0,0,8)

Get direct link

Energy Properties

Formation Energy/atom

-1.42273

eV/atom

Energy/atom

-5.92778

eV/atom

Energy above Hull

0.2214

eV/atom

Uncorrected Energy

-5.1808

eV/atom

Volume/atom

12.34

Å³

c/a Ratio

2.8475

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

25.6674

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.032510

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.625

Element Family

Metalloid-Nonmetal

Solute Fraction

0.375

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0735

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9254

J/mol·K

Ω Parameter

1.2343

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

47.153%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8418

smaller = more stable mixing

VEC

4.625

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.136

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7744

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaecxre

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1042799

Reference Citation

The crystal structure and related material properties of MgNiBiO5 were obtained from the Materials Project database (MP-ID: mp-1042799, 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_MgNiBiO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.25492300
_cell_length_b   10.04216000
_cell_length_c   14.96318700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgNiBiO5
_chemical_formula_sum   'Mg8 Ni8 Bi8 O40'
_cell_volume   789.61901267
_cell_formula_units_Z   8
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
  Mg  Mg0  1  0.51770200  0.37188600  0.56141100  1.0
  Mg  Mg1  1  0.01770200  0.12811400  0.56141100  1.0
  Mg  Mg2  1  0.01770200  0.62811400  0.93858900  1.0
  Mg  Mg3  1  0.98229800  0.37188600  0.06141100  1.0
  Mg  Mg4  1  0.48229800  0.12811400  0.06141100  1.0
  Mg  Mg5  1  0.98229800  0.87188600  0.43858900  1.0
  Mg  Mg6  1  0.48229800  0.62811400  0.43858900  1.0
  Mg  Mg7  1  0.51770200  0.87188600  0.93858900  1.0
  Ni  Ni8  1  0.03836000  0.40262800  0.42593700  1.0
  Ni  Ni9  1  0.46164000  0.90262800  0.57406300  1.0
  Ni  Ni10  1  0.96164000  0.59737200  0.57406300  1.0
  Ni  Ni11  1  0.53836000  0.09737200  0.42593700  1.0
  Ni  Ni12  1  0.96164000  0.09737200  0.92593700  1.0
  Ni  Ni13  1  0.03836000  0.90262800  0.07406300  1.0
  Ni  Ni14  1  0.46164000  0.40262800  0.92593700  1.0
  Ni  Ni15  1  0.53836000  0.59737200  0.07406300  1.0
  Bi  Bi16  1  0.98995300  0.85660800  0.74936600  1.0
  Bi  Bi17  1  0.01004700  0.14339200  0.25063400  1.0
  Bi  Bi18  1  0.51004700  0.35660800  0.25063400  1.0
  Bi  Bi19  1  0.01004700  0.64339200  0.24936600  1.0
  Bi  Bi20  1  0.48995300  0.14339200  0.75063400  1.0
  Bi  Bi21  1  0.48995300  0.64339200  0.74936600  1.0
  Bi  Bi22  1  0.51004700  0.85660800  0.24936600  1.0
  Bi  Bi23  1  0.98995300  0.35660800  0.75063400  1.0
  O  O24  1  0.85436000  0.31468900  0.32528900  1.0
  O  O25  1  0.25149200  0.01456200  0.97531800  1.0
  O  O26  1  0.24850800  0.51456200  0.02468200  1.0
  O  O27  1  0.30406900  0.79665400  0.83348700  1.0
  O  O28  1  0.19593100  0.29665400  0.16651300  1.0
  O  O29  1  0.85436000  0.81468900  0.17471100  1.0
  O  O30  1  0.19593100  0.79665400  0.33348700  1.0
  O  O31  1  0.64564000  0.81468900  0.67471100  1.0
  O  O32  1  0.25149200  0.51456200  0.52468200  1.0
  O  O33  1  0.14564000  0.68531100  0.67471100  1.0
  O  O34  1  0.64564000  0.31468900  0.82528900  1.0
  O  O35  1  0.70864000  0.22411500  0.49051200  1.0
  O  O36  1  0.75149200  0.98543800  0.52468200  1.0
  O  O37  1  0.69593100  0.70334600  0.33348700  1.0
  O  O38  1  0.25374700  0.00147700  0.16438400  1.0
  O  O39  1  0.75149200  0.48543800  0.97531800  1.0
  O  O40  1  0.14564000  0.18531100  0.82528900  1.0
  O  O41  1  0.80406900  0.20334600  0.66651300  1.0
  O  O42  1  0.20864000  0.77588500  0.00948800  1.0
  O  O43  1  0.24850800  0.01456200  0.47531800  1.0
  O  O44  1  0.29136000  0.77588500  0.50948800  1.0
  O  O45  1  0.74625300  0.99852300  0.83561600  1.0
  O  O46  1  0.69593100  0.20334600  0.16651300  1.0
  O  O47  1  0.75374700  0.99852300  0.33561600  1.0
  O  O48  1  0.29136000  0.27588500  0.99051200  1.0
  O  O49  1  0.20864000  0.27588500  0.49051200  1.0
  O  O50  1  0.74850800  0.48543800  0.47531800  1.0
  O  O51  1  0.74850800  0.98543800  0.02468200  1.0
  O  O52  1  0.75374700  0.49852300  0.16438400  1.0
  O  O53  1  0.79136000  0.72411500  0.50948800  1.0
  O  O54  1  0.79136000  0.22411500  0.99051200  1.0
  O  O55  1  0.70864000  0.72411500  0.00948800  1.0
  O  O56  1  0.74625300  0.49852300  0.66438400  1.0
  O  O57  1  0.80406900  0.70334600  0.83348700  1.0
  O  O58  1  0.30406900  0.29665400  0.66651300  1.0
  O  O59  1  0.25374700  0.50147700  0.33561600  1.0
  O  O60  1  0.24625300  0.50147700  0.83561600  1.0
  O  O61  1  0.35436000  0.18531100  0.32528900  1.0
  O  O62  1  0.24625300  0.00147700  0.66438400  1.0
  O  O63  1  0.35436000  0.68531100  0.17471100  1.0

Get direct link