NdNp9O20

High-Entropy Materials HEA

MP-ID: mp-3296907 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

NdNp9O20

MP-ID

mp-3296907

Elements

Sites

Density

10.8424

g/cm³

Volume

397.77

Å³

Cell a

6.6343

Cell b

7.6560

Cell c

8.5766

α Angle

103.07

β Angle

97.29

γ Angle

106.70

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

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
10.82	8.1762	1.5	(0,0,1)
12.56	7.0477	1.1	(0,1,0)
28.49	3.1332	100.0	(1,0,2)
28.51	3.1310	99.9	(0,2,-2)
28.54	3.1278	99.6	(2,0,-1)
28.59	3.1220	99.1	(1,-2,-1)
33.06	2.7095	49.1	(2,-2,1)
33.06	2.7094	49.1	(1,0,-3)
33.06	2.7093	49.1	(1,2,0)
47.37	1.9191	32.9	(1,-2,4)
47.41	1.9177	32.8	(3,0,1)
47.44	1.9166	32.8	(2,2,-3)
47.48	1.9149	32.7	(0,2,3)
47.50	1.9140	32.7	(1,-4,1)
47.54	1.9126	32.6	(3,-2,-2)
56.22	1.6361	15.6	(3,-2,3)
56.25	1.6354	15.6	(1,2,-5)
56.26	1.6352	15.6	(0,0,5)
56.27	1.6348	15.6	(2,2,2)
56.28	1.6347	15.6	(2,-4,3)
56.28	1.6345	15.6	(3,2,-1)
56.31	1.6338	15.6	(1,4,-2)
56.33	1.6333	15.5	(4,-2,0)
56.34	1.6330	15.5	(3,0,-4)

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Energy Properties

Formation Energy/atom

-3.73722

eV/atom

Energy/atom

-33.60677

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-33.6068

eV/atom

Volume/atom

13.26

Å³

c/a Ratio

1.2928

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

25.9972

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.065360

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7449

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.1929

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

55.450%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9916

smaller = more stable mixing

VEC

3.952

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6780

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfpcd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296907

Reference Citation

The crystal structure and related material properties of NdNp9O20 were obtained from the Materials Project database (MP-ID: mp-3296907, 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_NdNp9O20
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.63430203
_cell_length_b   7.65595776
_cell_length_c   8.57663617
_cell_angle_alpha   103.06543214
_cell_angle_beta   97.28852911
_cell_angle_gamma   106.69703987
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdNp9O20
_chemical_formula_sum   'Nd1 Np9 O20'
_cell_volume   397.77323318
_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  0.00000000  0.50000000  0.00000000  1.0
  Np  Np1  1  0.79804416  0.59997371  0.59994098  1.0
  Np  Np2  1  0.60246763  0.20079700  0.20091210  1.0
  Np  Np3  1  0.79974960  0.09991419  0.59960514  1.0
  Np  Np4  1  0.39753237  0.79920300  0.79908790  1.0
  Np  Np5  1  0.60063458  0.70107098  0.19945822  1.0
  Np  Np6  1  0.20195584  0.40002629  0.40005902  1.0
  Np  Np7  1  0.39936542  0.29892902  0.80054178  1.0
  Np  Np8  1  0.00000000  0.00000000  0.00000000  1.0
  Np  Np9  1  0.20025040  0.90008581  0.40039486  1.0
  O  O10  1  0.64871657  0.92645985  0.04872933  1.0
  O  O11  1  0.44500759  0.52506903  0.64663896  1.0
  O  O12  1  0.63850763  0.42111634  0.05362961  1.0
  O  O13  1  0.73772936  0.36895716  0.74166784  1.0
  O  O14  1  0.25853556  0.12681682  0.25100003  1.0
  O  O15  1  0.44438982  0.02132348  0.64874951  1.0
  O  O16  1  0.55561018  0.97867652  0.35125049  1.0
  O  O17  1  0.04760910  0.73230040  0.84380066  1.0
  O  O18  1  0.74146444  0.87318318  0.74899997  1.0
  O  O19  1  0.36149237  0.57888366  0.94637039  1.0
  O  O20  1  0.85403326  0.32665786  0.45254974  1.0
  O  O21  1  0.26227064  0.63104284  0.25833216  1.0
  O  O22  1  0.55499241  0.47493097  0.35336104  1.0
  O  O23  1  0.15061059  0.17421369  0.54661050  1.0
  O  O24  1  0.05098412  0.21337514  0.84301754  1.0
  O  O25  1  0.94901588  0.78662486  0.15698246  1.0
  O  O26  1  0.84938941  0.82578631  0.45338950  1.0
  O  O27  1  0.35128343  0.07354015  0.95127067  1.0
  O  O28  1  0.14596674  0.67334214  0.54745026  1.0
  O  O29  1  0.95239090  0.26769960  0.15619934  1.0

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