Nd(NiBi)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-976277 · Space group: P4/nmm (#129)

Materials Project API

Basic Information

Formula

Nd(NiBi)2

MP-ID

mp-976277

Elements

Sites

Density

10.0841

g/cm³

Volume

223.82

Å³

Cell a

4.6826

Cell b

4.6826

Cell c

10.2073

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/nmm

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
8.66	10.2073	1.7	(0,0,1)
17.38	5.1036	11.3	(0,0,2)
20.87	4.2561	3.7	(1,0,1)
25.82	3.4504	12.2	(1,0,2)
26.19	3.4024	20.0	(0,0,3)
26.93	3.3111	9.8	(1,1,0)
28.34	3.1496	53.0	(1,1,1)
32.23	2.7777	100.0	(1,1,2)
32.53	2.7525	63.5	(1,0,3)
35.17	2.5518	2.0	(0,0,4)
38.45	2.3413	87.4	(2,0,0)
40.25	2.2407	1.2	(1,0,4)
42.48	2.1281	5.0	(2,0,2)
44.15	2.0514	1.2	(2,1,1)
44.37	2.0415	1.9	(0,0,5)
44.84	2.0212	40.9	(1,1,4)
46.90	1.9374	5.5	(2,1,2)
47.12	1.9288	17.6	(2,0,3)
48.66	1.8714	18.5	(1,0,5)
51.22	1.7834	35.6	(2,1,3)
52.67	1.7377	2.0	(1,1,5)
53.09	1.7252	2.5	(2,0,4)
55.51	1.6556	30.2	(2,2,0)
57.65	1.5990	6.2	(1,0,6)

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Energy Properties

Formation Energy/atom

-0.32681

eV/atom

Energy/atom

-5.14850

eV/atom

Energy above Hull

0.0774

eV/atom

Uncorrected Energy

-5.1485

eV/atom

Volume/atom

22.38

Å³

c/a Ratio

2.1798

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.1416

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000630

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 0.400

Element Family

3d-TM

Solute Fraction

0.600

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0549

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7706

J/mol·K

Ω Parameter

0.3748

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.644%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3336

smaller = more stable mixing

VEC

6.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-27.340

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.581

Family

Ni-rich Multi-Component

Matrix Element

Ni · 0.400

Related Tasks

Related computation task IDs (5)

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Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-976277

Reference Citation

The crystal structure and related material properties of Nd(NiBi)2 were obtained from the Materials Project database (MP-ID: mp-976277, 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…

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Raw CIF Data

# generated using pymatgen
data_Nd(NiBi)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.68263700
_cell_length_b   4.68263700
_cell_length_c   10.20726800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd(NiBi)2
_chemical_formula_sum   'Nd2 Ni4 Bi4'
_cell_volume   223.81567668
_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
  Nd  Nd0  1  0.50000000  0.00000000  0.76691000  1.0
  Nd  Nd1  1  0.00000000  0.50000000  0.23309000  1.0
  Ni  Ni2  1  0.50000000  0.00000000  0.37610200  1.0
  Ni  Ni3  1  0.00000000  0.50000000  0.62389800  1.0
  Ni  Ni4  1  0.00000000  0.00000000  0.00000000  1.0
  Ni  Ni5  1  0.50000000  0.50000000  0.00000000  1.0
  Bi  Bi6  1  0.50000000  0.00000000  0.12454400  1.0
  Bi  Bi7  1  0.00000000  0.50000000  0.87545600  1.0
  Bi  Bi8  1  0.00000000  0.00000000  0.50000000  1.0
  Bi  Bi9  1  0.50000000  0.50000000  0.50000000  1.0

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