NdPa(Be12Ni)2

High-Entropy Materials HEA

MP-ID: mp-3294903 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

NdPa(Be12Ni)2

MP-ID

mp-3294903

Elements

Sites

Density

4.3002

g/cm³

Volume

273.76

Å³

Cell a

7.2915

Cell b

7.3441

Cell c

7.2702

α Angle

59.86

β Angle

59.85

γ Angle

59.57

Space Group

Point Group

Crystal System

Monoclinic

Bravais Lattice

Stability

Yes

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
14.83	5.9725	35.7	(0,1,0)
14.94	5.9292	14.4	(1,0,0)
17.12	5.1795	100.0	(1,1,0)
17.22	5.1496	62.5	(0,1,1)
17.28	5.1318	25.8	(1,0,1)
24.24	3.6720	56.1	(1,2,1)
24.42	3.6455	43.7	(0,1,-1)
24.49	3.6350	72.0	(1,1,2)
24.51	3.6320	18.3	(1,0,-1)
28.53	3.1284	7.2	(1,2,0)
28.66	3.1152	2.9	(0,2,1)
28.71	3.1097	3.6	(1,1,-1)
28.79	3.1012	4.9	(1,-1,1)
28.83	3.0967	6.5	(0,1,2)
28.85	3.0951	2.2	(2,0,1)
29.92	2.9863	27.0	(0,2,0)
30.15	2.9646	72.2	(2,0,0)
34.64	2.5897	13.8	(2,2,0)
34.84	2.5748	7.3	(0,2,2)
34.97	2.5659	26.8	(2,0,2)
37.78	2.3812	1.0	(1,3,1)
37.78	2.3812	1.0	(2,3,2)
37.97	2.3694	2.1	(0,2,-1)
38.07	2.3637	2.2	(1,-2,0)

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Energy Properties

Formation Energy/atom

-0.22702

eV/atom

Energy/atom

-8.59662

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-8.5966

eV/atom

Volume/atom

9.78

Å³

c/a Ratio

0.9971

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0004

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Be · 0.857

Element Family

Alkali-AlkEarth

Solute Fraction

0.143

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.5586

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

4.6446

J/mol·K

Ω Parameter

1.6226

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.433%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1225

smaller = more stable mixing

VEC

2.630

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.502

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4030

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmdb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294903

Reference Citation

The crystal structure and related material properties of NdPa(Be12Ni)2 were obtained from the Materials Project database (MP-ID: mp-3294903, 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_NdPa(Be12Ni)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.29144776
_cell_length_b   7.34411567
_cell_length_c   7.27022049
_cell_angle_alpha   59.85518180
_cell_angle_beta   59.84723499
_cell_angle_gamma   59.56917000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdPa(Be12Ni)2
_chemical_formula_sum   'Nd1 Pa1 Be24 Ni2'
_cell_volume   273.76490261
_cell_formula_units_Z   1
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  0.24884511  0.25115489  0.24884511  1.0
  Pa  Pa1  1  0.75417246  0.74582754  0.75417246  1.0
  Be  Be2  1  0.49959093  0.50040907  0.49959093  1.0
  Be  Be3  1  0.99997959  0.00002041  0.99997959  1.0
  Be  Be4  1  0.56930426  0.78587368  0.43558426  1.0
  Be  Be5  1  0.43558426  0.20923780  0.56930426  1.0
  Be  Be6  1  0.29521077  0.93462827  0.70965288  1.0
  Be  Be7  1  0.70965288  0.06050809  0.29521077  1.0
  Be  Be8  1  0.93271807  0.28634055  0.06502955  1.0
  Be  Be9  1  0.06502955  0.71591183  0.93271807  1.0
  Be  Be10  1  0.20521137  0.79472812  0.56162970  1.0
  Be  Be11  1  0.79049239  0.20456213  0.44071315  1.0
  Be  Be12  1  0.44071315  0.56423233  0.79049239  1.0
  Be  Be13  1  0.56162970  0.43843181  0.20521137  1.0
  Be  Be14  1  0.71280238  0.28758316  0.93581987  1.0
  Be  Be15  1  0.29017162  0.71779137  0.06109769  1.0
  Be  Be16  1  0.06109769  0.93094032  0.29017162  1.0
  Be  Be17  1  0.93581987  0.06379459  0.71280238  1.0
  Be  Be18  1  0.56313344  0.20701811  0.79118843  1.0
  Be  Be19  1  0.43994814  0.79001288  0.20537185  1.0
  Be  Be20  1  0.79118843  0.43866202  0.56313344  1.0
  Be  Be21  1  0.20537185  0.56466613  0.43994814  1.0
  Be  Be22  1  0.93583409  0.71125887  0.28964193  1.0
  Be  Be23  1  0.06142831  0.28982273  0.71247889  1.0
  Be  Be24  1  0.28964193  0.06326411  0.93583409  1.0
  Be  Be25  1  0.71247889  0.93627106  0.06142831  1.0
  Ni  Ni26  1  0.79572395  0.56156223  0.19722393  1.0
  Ni  Ni27  1  0.19722393  0.44548989  0.79572395  1.0

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