Nd2PaCoRh

高熵材料 HEA

MP-ID: mp-3250729 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

Nd2PaCoRh

MP-ID

mp-3250729

Elements

Sites

Density

9.6979

g/cm³

Volume

116.67

Å³

Cell a

6.2210

Cell b

6.2210

Cell c

6.2210

α Angle

145.78

β Angle

118.79

γ Angle

72.03

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
16.54	5.3611	7.3	(0,1,-1)
16.54	5.3611	7.3	(1,0,0)
17.63	5.0318	20.3	(1,1,-1)
25.90	3.4396	12.8	(0,1,0)
28.16	3.1691	2.9	(1,-1,0)
28.17	3.1674	28.4	(1,-1,1)
30.15	2.9646	74.7	(1,2,-2)
33.42	2.6816	33.3	(0,2,-1)
33.42	2.6816	100.0	(1,1,0)
33.43	2.6806	4.7	(0,2,-2)
33.43	2.6806	4.7	(2,0,0)
35.69	2.5159	24.5	(2,2,-2)
36.33	2.4730	4.2	(1,2,-1)
36.33	2.4730	4.2	(2,1,-2)
38.64	2.3300	44.3	(1,-2,1)
38.64	2.3300	44.3	(0,1,-2)
43.81	2.0666	7.0	(1,-2,2)
46.06	1.9705	2.6	(1,3,-2)
46.06	1.9705	7.9	(2,2,-1)
46.07	1.9701	1.2	(1,3,-3)
46.07	1.9701	1.2	(3,1,-1)
46.59	1.9492	1.0	(0,3,-2)
46.59	1.9492	3.1	(1,2,-3)
49.83	1.8300	21.9	(1,-1,-1)

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Energy Properties

Formation Energy/atom

-0.44952

eV/atom

Energy/atom

-35.06202

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-35.0620

eV/atom

Volume/atom

23.33

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

Nd · 0.400

Element Family

Lanthanide

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

0.8810

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.433%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4412

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-21.222

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9610

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcyub

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3250729

Reference Citation

The crystal structure and related material properties of Nd2PaCoRh were obtained from the Materials Project database (MP-ID: mp-3250729, 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_Nd2PaCoRh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.22101222
_cell_length_b   6.22101367
_cell_length_c   6.22101301
_cell_angle_alpha   145.78477449
_cell_angle_beta   118.78560493
_cell_angle_gamma   72.03327456
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd2PaCoRh
_chemical_formula_sum   'Nd2 Pa1 Co1 Rh1'
_cell_volume   116.66728145
_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  0.30752261  0.80487383  0.50264978  1.0
  Nd  Nd1  1  0.69777595  0.19512617  0.50264978  1.0
  Pa  Pa2  1  0.98301645  1.00000000  0.98301645  1.0
  Co  Co3  1  0.73006109  0.50000000  0.23006109  1.0
  Rh  Rh4  1  0.28162291  0.50000000  0.78162291  1.0

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