PrNd2UN4

高熵材料 HEA

MP-ID: mp-3251156 · Space group: Fmm2 (#42)

Materials Project API

Basic Information

Formula

PrNd2UN4

MP-ID

mp-3251156

Elements

Sites

Density

9.0372

g/cm³

Volume

132.93

Å³

Cell a

6.2191

Cell b

6.2248

Cell c

5.1273

α Angle

65.61

β Angle

65.72

γ Angle

48.67

Space Group

Fmm2

Point Group

mm2

Crystal System

Orthorhombic

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
17.54	5.0565	3.1	(1,1,0)
19.41	4.5731	12.6	(1,0,0)
24.52	3.6304	1.7	(0,1,1)
24.59	3.6207	1.4	(1,0,1)
30.31	2.9490	100.0	(1,2,1)
30.36	2.9438	49.9	(0,1,-1)
30.36	2.9438	49.9	(2,1,1)
31.77	2.8167	2.0	(1,2,0)
35.00	2.5636	95.1	(1,1,2)
35.51	2.5282	45.4	(2,2,0)
39.41	2.2866	1.9	(2,0,0)
40.29	2.2385	1.7	(0,2,1)
40.37	2.2340	1.5	(1,0,2)
48.38	1.8815	1.3	(2,3,0)
50.26	1.8152	16.5	(0,2,2)
50.41	1.8104	16.7	(2,0,2)
50.71	1.8001	32.2	(1,3,0)
50.71	1.8001	32.2	(3,3,2)
54.45	1.6852	1.2	(1,1,3)
59.86	1.5451	15.5	(0,1,3)
59.86	1.5451	15.5	(0,3,1)
59.96	1.5428	15.5	(1,0,3)
59.96	1.5428	15.5	(3,2,3)
60.57	1.5288	7.7	(3,4,1)

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Energy Properties

Formation Energy/atom

-1.61612

eV/atom

Energy/atom

-27.20325

eV/atom

Energy above Hull

0.0110

eV/atom

Uncorrected Energy

-27.2033

eV/atom

Volume/atom

16.62

Å³

c/a Ratio

0.8244

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0281

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.000210

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

0.1267

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.815%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9243

smaller = more stable mixing

VEC

4.143

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-54.328

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8750

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahczkm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3251156

Reference Citation

The crystal structure and related material properties of PrNd2UN4 were obtained from the Materials Project database (MP-ID: mp-3251156, 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_PrNd2UN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.21912844
_cell_length_b   6.22475174
_cell_length_c   5.12729431
_cell_angle_alpha   65.61013888
_cell_angle_beta   65.72463012
_cell_angle_gamma   48.66523812
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrNd2UN4
_chemical_formula_sum   'Pr1 Nd2 U1 N4'
_cell_volume   132.93002965
_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
  Pr  Pr0  1  0.49981451  0.50018549  0.50018549  1.0
  Nd  Nd1  1  0.74989420  0.75010580  0.75010580  1.0
  Nd  Nd2  1  0.24989420  0.25010580  0.25010580  1.0
  U  U3  1  0.01017382  0.98982618  0.98982618  1.0
  N  N4  1  0.99814087  0.00185913  0.53630727  1.0
  N  N5  1  0.22667900  0.22235732  0.77332100  1.0
  N  N6  1  0.46369273  0.53630727  0.00185913  1.0
  N  N7  1  0.77764268  0.77332100  0.22235732  1.0

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