NdPaBe26

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3296187 · Space group: F432 (#209)

Materials Project API

Basic Information

Formula

NdPaBe26

MP-ID

mp-3296187

Elements

Sites

Density

3.7418

g/cm³

Volume

270.53

Å³

Cell a

7.2595

Cell b

7.2595

Cell c

7.2595

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

F432

Point Group

432

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
14.95	5.9274	10.3	(1,0,0)
17.27	5.1333	92.4	(1,1,0)
24.52	3.6298	100.0	(2,1,1)
28.84	3.0955	6.6	(2,1,0)
30.15	2.9637	21.8	(2,0,0)
30.15	2.9637	21.8	(0,2,0)
34.96	2.5666	22.1	(2,2,0)
38.21	2.3553	3.5	(3,1,1)
39.24	2.2957	58.8	(3,2,1)
39.24	2.2957	11.8	(1,2,-1)
43.17	2.0956	58.8	(3,1,0)
45.93	1.9758	2.9	(3,0,0)
50.27	1.8149	2.2	(4,2,2)
50.27	1.8149	11.2	(2,0,-2)
52.75	1.7354	4.4	(4,2,1)
53.56	1.7111	24.4	(4,1,1)
56.71	1.6233	25.3	(4,3,1)
59.75	1.5477	16.8	(4,2,0)
62.70	1.4818	7.2	(4,0,0)
64.86	1.4376	1.2	(5,2,2)
65.57	1.4237	2.8	(5,3,2)
65.57	1.4237	13.8	(3,1,-2)
68.38	1.3719	26.8	(5,2,1)
68.38	1.3719	1.2	(1,2,-3)

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Energy Properties

Formation Energy/atom

-0.15600

eV/atom

Energy/atom

-7.97961

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-7.9796

eV/atom

Volume/atom

9.66

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.5037

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001860

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Be · 0.929

Element Family

Alkali-AlkEarth

Solute Fraction

0.071

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.3068

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

2.5510

J/mol·K

Ω Parameter

5.2309

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.524%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.0804

smaller = more stable mixing

VEC

2.037

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.761

kJ/mol; negative = exothermic mixing

Entropy Norm

0.2793

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.638

Family

Be-rich Multi-Component

Matrix Element

Be · 0.929

Related Tasks

Related computation task IDs (1)

aaahfoal

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296187

Reference Citation

The crystal structure and related material properties of NdPaBe26 were obtained from the Materials Project database (MP-ID: mp-3296187, 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_NdPaBe26
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.25952590
_cell_length_b   7.25952554
_cell_length_c   7.25952546
_cell_angle_alpha   59.99999575
_cell_angle_beta   59.99999741
_cell_angle_gamma   59.99999926
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdPaBe26
_chemical_formula_sum   'Nd1 Pa1 Be26'
_cell_volume   270.52643331
_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  0.25000000  0.25000000  0.25000000  1.0
  Pa  Pa1  1  0.75000000  0.75000000  0.75000000  1.0
  Be  Be2  1  0.50000000  0.50000000  0.50000000  1.0
  Be  Be3  1  0.00000000  0.00000000  0.00000000  1.0
  Be  Be4  1  0.78806840  0.56330769  0.20908150  1.0
  Be  Be5  1  0.20908150  0.43954142  0.78806840  1.0
  Be  Be6  1  0.56330769  0.78806840  0.43954142  1.0
  Be  Be7  1  0.43954142  0.20908150  0.56330769  1.0
  Be  Be8  1  0.29091850  0.93669231  0.71193160  1.0
  Be  Be9  1  0.71193160  0.06045858  0.29091850  1.0
  Be  Be10  1  0.93669231  0.29091850  0.06045858  1.0
  Be  Be11  1  0.06045858  0.71193160  0.93669231  1.0
  Be  Be12  1  0.20908150  0.78806840  0.56330769  1.0
  Be  Be13  1  0.78806840  0.20908150  0.43954142  1.0
  Be  Be14  1  0.43954142  0.56330769  0.78806840  1.0
  Be  Be15  1  0.56330769  0.43954142  0.20908150  1.0
  Be  Be16  1  0.71193160  0.29091850  0.93669231  1.0
  Be  Be17  1  0.29091850  0.71193160  0.06045858  1.0
  Be  Be18  1  0.06045858  0.93669231  0.29091850  1.0
  Be  Be19  1  0.93669231  0.06045858  0.71193160  1.0
  Be  Be20  1  0.56330769  0.20908150  0.78806840  1.0
  Be  Be21  1  0.43954142  0.78806840  0.20908150  1.0
  Be  Be22  1  0.78806840  0.43954142  0.56330769  1.0
  Be  Be23  1  0.20908150  0.56330769  0.43954142  1.0
  Be  Be24  1  0.93669231  0.71193160  0.29091850  1.0
  Be  Be25  1  0.06045858  0.29091850  0.71193160  1.0
  Be  Be26  1  0.29091850  0.06045858  0.93669231  1.0
  Be  Be27  1  0.71193160  0.93669231  0.06045858  1.0

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