PrNdPaCo2

高熵材料 HEA

MP-ID: mp-3250897 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

PrNdPaCo2

MP-ID

mp-3250897

Elements

Sites

Density

9.4673

g/cm³

Volume

111.21

Å³

Cell a

6.1875

Cell b

6.1875

Cell c

6.1875

α Angle

146.68

β Angle

119.80

γ Angle

70.58

Space Group

Imm2

Point Group

mm2

Crystal System

Orthorhombic

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
16.77	5.2881	19.1	(1,0,0)
17.56	5.0506	16.4	(1,1,-1)
26.63	3.3473	26.1	(1,0,-1)
28.77	3.1033	40.9	(1,-1,1)
30.20	2.9596	100.0	(2,1,-1)
33.90	2.6440	3.9	(2,0,0)
34.10	2.6297	71.9	(1,1,-2)
34.10	2.6297	71.9	(2,0,-1)
35.55	2.5253	22.1	(2,2,-2)
36.80	2.4423	6.6	(2,1,-2)
39.60	2.2757	68.2	(2,-1,0)
39.60	2.2757	22.7	(1,-2,1)
44.71	2.0268	5.3	(2,-1,1)
46.36	1.9587	2.9	(3,1,-1)
46.50	1.9529	13.6	(2,2,-3)
47.37	1.9192	1.6	(1,2,-3)
51.11	1.7872	1.4	(1,-1,2)
51.52	1.7739	21.5	(1,-1,-1)
51.87	1.7627	30.3	(3,0,0)
52.10	1.7556	15.3	(3,2,-3)
54.46	1.6848	13.5	(0,2,-3)
54.46	1.6848	13.5	(3,-1,0)
54.51	1.6835	12.0	(3,3,-3)
54.57	1.6818	1.0	(1,0,-2)

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Energy Properties

Formation Energy/atom

-0.13998

eV/atom

Energy/atom

-32.56927

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-32.5693

eV/atom

Volume/atom

22.24

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 0.400

Element Family

3d-TM

Solute Fraction

0.600

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3322

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0757

J/mol·K

Ω Parameter

2.3345

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.897%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3332

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.479

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9610

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahczan

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3250897

Reference Citation

The crystal structure and related material properties of PrNdPaCo2 were obtained from the Materials Project database (MP-ID: mp-3250897, 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_PrNdPaCo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.18752920
_cell_length_b   6.18752902
_cell_length_c   6.18752942
_cell_angle_alpha   146.68057108
_cell_angle_beta   119.79707908
_cell_angle_gamma   70.57632084
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrNdPaCo2
_chemical_formula_sum   'Pr1 Nd1 Pa1 Co2'
_cell_volume   111.21055359
_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  0.30780344  0.80780344  0.50000000  1.0
  Nd  Nd1  1  0.69110897  0.19110897  0.50000000  1.0
  Pa  Pa2  1  0.99988962  0.99988962  1.00000000  1.0
  Co  Co3  1  0.27573746  0.50059898  0.77513847  1.0
  Co  Co4  1  0.72546051  0.50059898  0.22486153  1.0

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