NiBiP2O9

High-Entropy Materials HEA

MP-ID: mp-1043741 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

NiBiP2O9

MP-ID

mp-1043741

Elements

Sites

Density

4.1357

g/cm³

Volume

760.66

Å³

Cell a

6.5835

Cell b

8.0480

Cell c

14.3564

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
12.33	7.1782	19.3	(0,0,2)
16.55	5.3570	100.0	(0,1,2)
17.40	5.0958	70.9	(1,1,0)
18.29	4.8519	40.8	(1,0,2)
18.48	4.8022	53.2	(1,1,1)
21.38	4.1552	9.3	(1,1,2)
21.61	4.1132	20.6	(0,1,3)
22.95	3.8747	54.5	(0,2,1)
24.81	3.5891	10.9	(0,0,4)
25.37	3.5101	3.8	(0,2,2)
25.54	3.4884	3.7	(1,1,3)
26.70	3.3393	8.2	(1,2,1)
27.09	3.2918	25.7	(2,0,0)
27.21	3.2779	3.9	(0,1,4)
28.82	3.0974	7.7	(1,2,2)
28.99	3.0799	25.9	(0,2,3)
29.86	2.9922	1.6	(2,0,2)
29.98	2.9804	32.9	(2,1,1)
30.46	2.9343	37.5	(1,1,4)
31.91	2.8046	37.6	(2,1,2)
32.08	2.7897	11.4	(1,2,3)
33.13	2.7043	11.3	(0,1,5)
33.45	2.6785	10.5	(0,2,4)
34.00	2.6370	20.1	(0,3,1)

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Energy Properties

Formation Energy/atom

-1.88871

eV/atom

Energy/atom

-6.89123

eV/atom

Energy above Hull

0.1684

eV/atom

Uncorrected Energy

-6.2202

eV/atom

Volume/atom

14.63

Å³

c/a Ratio

2.1807

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0021

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.005260

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.692

Element Family

Metalloid-Nonmetal

Solute Fraction

0.308

Interstitial Fraction

0.154

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9372

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.7915

J/mol·K

Ω Parameter

0.6905

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.475%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6323

smaller = more stable mixing

VEC

4.692

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.952

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6760

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaeeckm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1043741

Reference Citation

The crystal structure and related material properties of NiBiP2O9 were obtained from the Materials Project database (MP-ID: mp-1043741, 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_NiBiP2O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.58352900
_cell_length_b   8.04802000
_cell_length_c   14.35634700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiBiP2O9
_chemical_formula_sum   'Ni4 Bi4 P8 O36'
_cell_volume   760.66204526
_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
  Ni  Ni0  1  0.50000000  0.00000000  0.00000000  1.0
  Ni  Ni1  1  0.50000000  0.50000000  0.50000000  1.0
  Ni  Ni2  1  0.00000000  0.50000000  0.50000000  1.0
  Ni  Ni3  1  0.00000000  0.00000000  0.00000000  1.0
  Bi  Bi4  1  0.75000000  0.34213300  0.87501500  1.0
  Bi  Bi5  1  0.25000000  0.65786700  0.12498500  1.0
  Bi  Bi6  1  0.25000000  0.84213300  0.62498500  1.0
  Bi  Bi7  1  0.75000000  0.15786700  0.37501500  1.0
  P  P8  1  0.25000000  0.34131500  0.93906800  1.0
  P  P9  1  0.75000000  0.65868500  0.06093200  1.0
  P  P10  1  0.75000000  0.84131500  0.56093200  1.0
  P  P11  1  0.25000000  0.15868500  0.43906800  1.0
  P  P12  1  0.75000000  0.39276300  0.68001900  1.0
  P  P13  1  0.25000000  0.60723700  0.31998100  1.0
  P  P14  1  0.25000000  0.89276300  0.81998100  1.0
  P  P15  1  0.75000000  0.10723700  0.18001900  1.0
  O  O16  1  0.05430600  0.59098600  0.37769700  1.0
  O  O17  1  0.55430600  0.40901400  0.62230300  1.0
  O  O18  1  0.94569400  0.09098600  0.12230300  1.0
  O  O19  1  0.44569400  0.90901400  0.87769700  1.0
  O  O20  1  0.94569400  0.40901400  0.62230300  1.0
  O  O21  1  0.44569400  0.59098600  0.37769700  1.0
  O  O22  1  0.05430600  0.90901400  0.87769700  1.0
  O  O23  1  0.55430600  0.09098600  0.12230300  1.0
  O  O24  1  0.25000000  0.33500100  0.48019000  1.0
  O  O25  1  0.75000000  0.66499900  0.51981000  1.0
  O  O26  1  0.75000000  0.83500100  0.01981000  1.0
  O  O27  1  0.25000000  0.16499900  0.98019000  1.0
  O  O28  1  0.75000000  0.12891600  0.95359700  1.0
  O  O29  1  0.25000000  0.87108400  0.04640300  1.0
  O  O30  1  0.25000000  0.62891600  0.54640300  1.0
  O  O31  1  0.75000000  0.37108400  0.45359700  1.0
  O  O32  1  0.75000000  0.22412800  0.73581500  1.0
  O  O33  1  0.25000000  0.77587200  0.26418500  1.0
  O  O34  1  0.25000000  0.72412800  0.76418500  1.0
  O  O35  1  0.75000000  0.27587200  0.23581500  1.0
  O  O36  1  0.43002100  0.13341400  0.36959100  1.0
  O  O37  1  0.93002100  0.86658600  0.63040900  1.0
  O  O38  1  0.56997900  0.63341400  0.13040900  1.0
  O  O39  1  0.06997900  0.36658600  0.86959100  1.0
  O  O40  1  0.56997900  0.86658600  0.63040900  1.0
  O  O41  1  0.06997900  0.13341400  0.36959100  1.0
  O  O42  1  0.43002100  0.36658600  0.86959100  1.0
  O  O43  1  0.93002100  0.63341400  0.13040900  1.0
  O  O44  1  0.75000000  0.97602700  0.26386800  1.0
  O  O45  1  0.25000000  0.02397300  0.73613200  1.0
  O  O46  1  0.25000000  0.47602700  0.23613200  1.0
  O  O47  1  0.75000000  0.52397300  0.76386800  1.0
  O  O48  1  0.75000000  0.97382100  0.48432700  1.0
  O  O49  1  0.25000000  0.02617900  0.51567300  1.0
  O  O50  1  0.25000000  0.47382100  0.01567300  1.0
  O  O51  1  0.75000000  0.52617900  0.98432700  1.0

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