NpPa(NbN2)2

高熵材料 HEA

MP-ID: mp-3295867 · Space group: P2_1/m (#11)

Materials Project API

Basic Information

Formula

NpPa(NbN2)2

MP-ID

mp-3295867

Elements

Sites

Density

11.2804

g/cm³

Volume

208.99

Å³

Cell a

3.3206

Cell b

5.7468

Cell c

10.9523

α Angle

89.70

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/m

Point Group

2/m

Crystal System

Monoclinic

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
16.19	5.4761	1.5	(0,0,2)
17.39	5.0996	9.9	(0,1,1)
17.46	5.0780	10.7	(0,1,-1)
22.37	3.9747	7.9	(0,1,2)
22.48	3.9542	5.8	(0,1,-2)
28.08	3.1777	28.3	(1,0,1)
28.91	3.0887	27.9	(0,1,3)
29.05	3.0743	30.1	(0,1,-3)
31.13	2.8734	26.3	(0,2,0)
32.17	2.7828	26.3	(0,2,1)
32.17	2.7826	11.8	(1,1,1)
32.21	2.7791	12.3	(1,1,-1)
32.25	2.7758	24.7	(0,2,-1)
32.71	2.7380	47.0	(0,0,4)
35.22	2.5483	97.3	(1,1,2)
35.30	2.5429	100.0	(1,1,-2)
36.27	2.4768	4.4	(0,1,4)
36.42	2.4669	2.8	(0,1,-4)
39.82	2.2636	11.8	(0,2,3)
39.86	2.2616	14.7	(1,1,3)
39.97	2.2559	11.3	(1,1,-3)
40.03	2.2523	11.8	(0,2,-3)
41.56	2.1728	11.6	(1,2,0)
42.38	2.1329	4.5	(1,2,1)

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Energy Properties

Formation Energy/atom

-1.46349

eV/atom

Energy/atom

-32.19641

eV/atom

Energy above Hull

0.0434

eV/atom

Uncorrected Energy

-32.1964

eV/atom

Volume/atom

13.06

Å³

c/a Ratio

3.2983

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.3638

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001740

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

N · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.500

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2130

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0849

J/mol·K

Ω Parameter

0.1649

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.845%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7657

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-65.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8750

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnod

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295867

Reference Citation

The crystal structure and related material properties of NpPa(NbN2)2 were obtained from the Materials Project database (MP-ID: mp-3295867, 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_NpPa(NbN2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.32054987
_cell_length_b   5.74679373
_cell_length_c   10.95230871
_cell_angle_alpha   89.70448037
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NpPa(NbN2)2
_chemical_formula_sum   'Np2 Pa2 Nb4 N8'
_cell_volume   208.99481742
_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
  Np  Np0  1  0.25000000  0.57477495  0.85755180  1.0
  Np  Np1  1  0.75000000  0.42522505  0.14244820  1.0
  Pa  Pa2  1  0.75000000  0.92413313  0.35351606  1.0
  Pa  Pa3  1  0.25000000  0.07586687  0.64648394  1.0
  Nb  Nb4  1  0.25000000  0.92566433  0.09541627  1.0
  Nb  Nb5  1  0.75000000  0.07433567  0.90458373  1.0
  Nb  Nb6  1  0.75000000  0.57270012  0.59575704  1.0
  Nb  Nb7  1  0.25000000  0.42729988  0.40424296  1.0
  N  N8  1  0.25000000  0.66595276  0.24911908  1.0
  N  N9  1  0.75000000  0.33404724  0.75088092  1.0
  N  N10  1  0.75000000  0.84659726  0.74067093  1.0
  N  N11  1  0.25000000  0.15340274  0.25932907  1.0
  N  N12  1  0.25000000  0.77220468  0.50351985  1.0
  N  N13  1  0.75000000  0.22779532  0.49648015  1.0
  N  N14  1  0.75000000  0.73396169  0.00478642  1.0
  N  N15  1  0.25000000  0.26603831  0.99521358  1.0

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