MgNiBiP2O9

High-Entropy Materials HEA

MP-ID: mp-1043481 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

MgNiBiP2O9

MP-ID

mp-1043481

Elements

Sites

Density

4.5392

g/cm³

Volume

728.60

Å³

Cell a

6.6169

Cell b

7.7462

Cell c

14.2149

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

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
12.45	7.1075	8.5	(0,0,2)
13.02	6.8018	2.9	(0,1,1)
16.93	5.2370	100.0	(0,1,2)
17.63	5.0312	73.4	(1,1,0)
18.32	4.8430	52.9	(1,0,2)
18.71	4.7429	34.2	(1,1,1)
21.64	4.1065	1.9	(1,1,2)
21.99	4.0421	25.4	(0,1,3)
22.96	3.8731	2.6	(0,2,0)
23.81	3.7369	84.0	(0,2,1)
25.06	3.5537	18.1	(0,0,4)
25.83	3.4494	18.1	(1,1,3)
26.20	3.4009	4.3	(0,2,2)
26.95	3.3084	44.5	(2,0,0)
27.41	3.2538	24.8	(1,2,1)
27.62	3.2300	7.5	(0,1,4)
28.51	3.1308	1.2	(1,0,4)
29.79	2.9994	3.2	(2,0,2)
29.79	2.9988	36.2	(0,2,3)
30.04	2.9752	54.0	(2,1,1)
30.80	2.9027	33.5	(1,1,4)
32.00	2.7971	48.4	(2,1,2)
32.79	2.7314	7.4	(1,2,3)
33.58	2.6689	26.8	(0,1,5)

Get direct link

Energy Properties

Formation Energy/atom

-2.26472

eV/atom

Energy/atom

-7.02638

eV/atom

Energy above Hull

0.1326

eV/atom

Uncorrected Energy

-6.4032

eV/atom

Volume/atom

13.01

Å³

c/a Ratio

2.1483

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.7288

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.006490

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.643

Element Family

Metalloid-Nonmetal

Solute Fraction

0.357

Interstitial Fraction

0.143

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1275

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3743

J/mol·K

Ω Parameter

0.4835

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

43.543%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7519

smaller = more stable mixing

VEC

4.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.987

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7006

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaedofd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1043481

Reference Citation

The crystal structure and related material properties of MgNiBiP2O9 were obtained from the Materials Project database (MP-ID: mp-1043481, 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_MgNiBiP2O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.61689000
_cell_length_b   7.74618600
_cell_length_c   14.21493800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgNiBiP2O9
_chemical_formula_sum   'Mg4 Ni4 Bi4 P8 O36'
_cell_volume   728.59603874
_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
  Mg  Mg0  1  0.75000000  0.95675000  0.79810500  1.0
  Mg  Mg1  1  0.75000000  0.54325000  0.29810500  1.0
  Mg  Mg2  1  0.25000000  0.04325000  0.20189500  1.0
  Mg  Mg3  1  0.25000000  0.45675000  0.70189500  1.0
  Ni  Ni4  1  0.50000000  0.00000000  0.00000000  1.0
  Ni  Ni5  1  0.50000000  0.50000000  0.50000000  1.0
  Ni  Ni6  1  0.00000000  0.50000000  0.50000000  1.0
  Ni  Ni7  1  0.00000000  0.00000000  0.00000000  1.0
  Bi  Bi8  1  0.75000000  0.36663600  0.88310100  1.0
  Bi  Bi9  1  0.25000000  0.63336400  0.11689900  1.0
  Bi  Bi10  1  0.25000000  0.86663600  0.61689900  1.0
  Bi  Bi11  1  0.75000000  0.13336400  0.38310100  1.0
  P  P12  1  0.25000000  0.34091800  0.90565900  1.0
  P  P13  1  0.75000000  0.65908200  0.09434100  1.0
  P  P14  1  0.75000000  0.84091800  0.59434100  1.0
  P  P15  1  0.25000000  0.15908200  0.40565900  1.0
  P  P16  1  0.75000000  0.35793500  0.67714100  1.0
  P  P17  1  0.25000000  0.64206500  0.32285900  1.0
  P  P18  1  0.25000000  0.85793500  0.82285900  1.0
  P  P19  1  0.75000000  0.14206500  0.17714100  1.0
  O  O20  1  0.04836000  0.63555000  0.37923800  1.0
  O  O21  1  0.54836000  0.36445000  0.62076200  1.0
  O  O22  1  0.95164000  0.13555000  0.12076200  1.0
  O  O23  1  0.45164000  0.86445000  0.87923800  1.0
  O  O24  1  0.95164000  0.36445000  0.62076200  1.0
  O  O25  1  0.45164000  0.63555000  0.37923800  1.0
  O  O26  1  0.04836000  0.86445000  0.87923800  1.0
  O  O27  1  0.54836000  0.13555000  0.12076200  1.0
  O  O28  1  0.25000000  0.32984800  0.45960500  1.0
  O  O29  1  0.75000000  0.67015200  0.54039500  1.0
  O  O30  1  0.75000000  0.82984800  0.04039500  1.0
  O  O31  1  0.25000000  0.17015200  0.95960500  1.0
  O  O32  1  0.75000000  0.09615100  0.92821600  1.0
  O  O33  1  0.25000000  0.90384900  0.07178400  1.0
  O  O34  1  0.25000000  0.59615100  0.57178400  1.0
  O  O35  1  0.75000000  0.40384900  0.42821600  1.0
  O  O36  1  0.75000000  0.19452500  0.74120700  1.0
  O  O37  1  0.25000000  0.80547500  0.25879300  1.0
  O  O38  1  0.25000000  0.69452500  0.75879300  1.0
  O  O39  1  0.75000000  0.30547500  0.24120700  1.0
  O  O40  1  0.42618300  0.14324500  0.33353800  1.0
  O  O41  1  0.92618300  0.85675500  0.66646200  1.0
  O  O42  1  0.57381700  0.64324500  0.16646200  1.0
  O  O43  1  0.07381700  0.35675500  0.83353800  1.0
  O  O44  1  0.57381700  0.85675500  0.66646200  1.0
  O  O45  1  0.07381700  0.14324500  0.33353800  1.0
  O  O46  1  0.42618300  0.35675500  0.83353800  1.0
  O  O47  1  0.92618300  0.64324500  0.16646200  1.0
  O  O48  1  0.75000000  0.98302700  0.24761600  1.0
  O  O49  1  0.25000000  0.01697300  0.75238400  1.0
  O  O50  1  0.25000000  0.48302700  0.25238400  1.0
  O  O51  1  0.75000000  0.51697300  0.74761600  1.0
  O  O52  1  0.75000000  0.99850700  0.52843800  1.0
  O  O53  1  0.25000000  0.00149300  0.47156200  1.0
  O  O54  1  0.25000000  0.49850700  0.97156200  1.0
  O  O55  1  0.75000000  0.50149300  0.02843800  1.0

Get direct link