Np2Pa3O10

High-Entropy Materials HEA

MP-ID: mp-3296642 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Np2Pa3O10

MP-ID

mp-3296642

Elements

Sites

Density

10.8207

g/cm³

Volume

203.66

Å³

Cell a

6.6934

Cell b

6.6985

Cell c

8.6074

α Angle

49.88

β Angle

49.87

γ Angle

48.16

Space Group

C2/m

Point Group

2/m

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
28.23	3.1610	100.0	(1,2,1)
28.26	3.1579	99.9	(2,1,1)
28.36	3.1473	98.9	(0,1,2)
28.36	3.1471	98.9	(1,0,2)
32.75	2.7346	49.7	(1,1,-1)
32.78	2.7323	49.5	(1,-1,0)
32.86	2.7257	49.2	(2,2,3)
46.93	1.9361	32.9	(3,3,2)
47.00	1.9335	32.8	(0,2,-1)
47.03	1.9322	32.7	(2,0,-1)
47.07	1.9305	32.6	(1,3,3)
47.11	1.9289	32.6	(3,1,3)
47.22	1.9249	32.3	(1,1,4)
55.66	1.6514	15.8	(2,3,0)
55.69	1.6506	15.7	(3,2,0)
55.75	1.6489	15.7	(0,3,1)
55.80	1.6476	15.6	(3,0,1)
55.80	1.6476	15.7	(3,4,4)
55.83	1.6467	15.6	(4,3,4)
55.84	1.6466	15.7	(1,-2,-2)
55.84	1.6465	15.7	(2,-1,2)
55.86	1.6460	15.6	(0,1,-3)
55.87	1.6456	15.6	(1,0,-3)
56.00	1.6422	15.5	(2,3,5)

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Energy Properties

Formation Energy/atom

-3.89431

eV/atom

Energy/atom

-34.31709

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-34.3171

eV/atom

Volume/atom

13.58

Å³

c/a Ratio

1.2860

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

9.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.044190

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

0.8609

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.1571

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

56.017%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9418

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7836

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfory

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296642

Reference Citation

The crystal structure and related material properties of Np2Pa3O10 were obtained from the Materials Project database (MP-ID: mp-3296642, 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_Np2Pa3O10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.69338332
_cell_length_b   6.69851818
_cell_length_c   8.60734593
_cell_angle_alpha   49.87531951
_cell_angle_beta   49.87164048
_cell_angle_gamma   48.16440961
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Np2Pa3O10
_chemical_formula_sum   'Np2 Pa3 O10'
_cell_volume   203.65634103
_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
  Np  Np0  1  0.30133598  0.30047116  0.09909304  1.0
  Np  Np1  1  0.69866402  0.69952884  0.90090696  1.0
  Pa  Pa2  1  0.09801736  0.09876837  0.70156585  1.0
  Pa  Pa3  1  0.50000000  0.50000000  0.50000000  1.0
  Pa  Pa4  1  0.90198264  0.90123163  0.29843415  1.0
  O  O5  1  0.65939598  0.15817861  0.78618633  1.0
  O  O6  1  0.15852929  0.66004068  0.78636302  1.0
  O  O7  1  0.45394229  0.94639187  0.40532223  1.0
  O  O8  1  0.94290005  0.45762428  0.40608423  1.0
  O  O9  1  0.84147071  0.33995932  0.21363698  1.0
  O  O10  1  0.23629520  0.76323681  0.00137997  1.0
  O  O11  1  0.34060402  0.84182139  0.21381367  1.0
  O  O12  1  0.76370480  0.23676319  0.99862003  1.0
  O  O13  1  0.05709995  0.54237572  0.59391577  1.0
  O  O14  1  0.54605771  0.05360813  0.59467777  1.0

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