NdPRu2C

高熵材料 HEA

MP-ID: mp-3251118 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

NdPRu2C

MP-ID

mp-3251118

Elements

Sites

Density

8.5162

g/cm³

Volume

151.84

Å³

Cell a

5.8063

Cell b

5.8063

Cell c

7.1257

α Angle

90.00

β Angle

90.00

γ Angle

140.80

Space Group

Cmcm

Point Group

mmm

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
24.25	3.6700	1.6	(1,0,0)
27.33	3.2627	17.7	(1,0,1)
29.93	2.9854	35.9	(1,-1,2)
33.67	2.6622	79.2	(2,-1,0)
35.10	2.5564	100.0	(1,0,2)
35.15	2.5533	39.8	(2,-2,1)
36.01	2.4939	33.3	(2,-1,1)
41.45	2.1787	29.3	(1,-1,3)
41.63	2.1695	13.2	(2,-2,2)
42.38	2.1326	5.1	(2,-1,2)
45.49	1.9941	17.4	(1,0,3)
46.63	1.9479	31.3	(1,1,0)
47.67	1.9077	2.5	(3,-2,0)
49.46	1.8428	2.6	(3,-2,1)
50.03	1.8233	4.6	(3,-3,0)
51.28	1.7814	7.9	(0,0,4)
51.57	1.7724	6.0	(1,-2,3)
51.57	1.7724	6.0	(2,-1,3)
51.75	1.7664	4.5	(3,-3,1)
54.15	1.6939	1.7	(1,-1,4)
54.57	1.6818	7.7	(3,-2,2)
56.40	1.6313	12.6	(2,0,2)
56.71	1.6231	10.6	(3,-3,2)
57.51	1.6026	5.7	(1,0,4)

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Energy Properties

Formation Energy/atom

-0.73859

eV/atom

Energy/atom

-20.58187

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.5819

eV/atom

Volume/atom

15.18

Å³

c/a Ratio

1.2272

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

Ru · 0.400

Element Family

4d-TM

Solute Fraction

0.600

Interstitial Fraction

0.400

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

0.6696

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

27.613%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4780

smaller = more stable mixing

VEC

5.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-35.234

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9610

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahczja

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3251118

Reference Citation

The crystal structure and related material properties of NdPRu2C were obtained from the Materials Project database (MP-ID: mp-3251118, 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_NdPRu2C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.80632185
_cell_length_b   5.80632190
_cell_length_c   7.12574117
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   140.79754560
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdPRu2C
_chemical_formula_sum   'Nd2 P2 Ru4 C2'
_cell_volume   151.84212824
_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
  Nd  Nd0  1  0.54655345  0.45344655  0.25000000  1.0
  Nd  Nd1  1  0.45344655  0.54655345  0.75000000  1.0
  P  P2  1  0.27035522  0.72964478  0.25000000  1.0
  P  P3  1  0.72964478  0.27035522  0.75000000  1.0
  Ru  Ru4  1  0.83307638  0.16692362  0.05435621  1.0
  Ru  Ru5  1  0.16692362  0.83307638  0.94564379  1.0
  Ru  Ru6  1  0.16692362  0.83307638  0.55435621  1.0
  Ru  Ru7  1  0.83307638  0.16692362  0.44564379  1.0
  C  C8  1  0.00000000  0.00000000  0.00000000  1.0
  C  C9  1  0.00000000  0.00000000  0.50000000  1.0

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