Nd4YRuRh

高熵材料 HEA

MP-ID: mp-3295474 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

Nd4YRuRh

MP-ID

mp-3295474

Elements

Sites

Density

7.3484

g/cm³

Volume

393.12

Å³

Cell a

6.5976

Cell b

7.2408

Cell c

8.9121

α Angle

95.84

β Angle

111.72

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

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
19.41	4.5729	34.2	(1,1,0)
21.06	4.2183	4.8	(1,0,1)
21.60	4.1146	7.4	(0,0,2)
25.36	3.5124	2.2	(1,1,1)
27.03	3.2988	3.2	(2,0,-1)
28.13	3.1720	28.0	(0,2,1)
28.25	3.1593	14.1	(1,2,-1)
28.25	3.1593	14.1	(1,-2,0)
29.17	3.0620	6.0	(2,0,0)
29.29	3.0487	9.6	(1,2,0)
29.79	2.9988	64.9	(2,1,-1)
30.35	2.9455	100.0	(1,0,2)
31.17	2.8691	30.6	(0,2,-2)
31.28	2.8599	15.4	(2,1,-2)
31.28	2.8599	15.4	(2,-1,0)
31.28	2.8593	65.2	(1,2,-2)
31.67	2.8249	23.4	(1,1,-3)
32.23	2.7771	64.4	(2,1,0)
32.64	2.7431	22.3	(0,0,3)
34.00	2.6369	49.5	(1,1,2)
34.08	2.6305	35.6	(1,2,1)
34.86	2.5738	27.0	(2,0,1)
34.87	2.5726	31.6	(0,2,2)
36.25	2.4779	21.6	(2,1,-3)

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Energy Properties

Formation Energy/atom

-0.39794

eV/atom

Energy/atom

-27.19028

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.1903

eV/atom

Volume/atom

28.08

Å³

c/a Ratio

1.3508

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0004

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 · 0.571

Element Family

Lanthanide

Solute Fraction

0.429

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1537

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5922

J/mol·K

Ω Parameter

0.4943

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.346%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4909

smaller = more stable mixing

VEC

4.571

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-32.795

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8322

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmza

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295474

Reference Citation

The crystal structure and related material properties of Nd4YRuRh were obtained from the Materials Project database (MP-ID: mp-3295474, 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_Nd4YRuRh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.59760370
_cell_length_b   7.24075655
_cell_length_c   8.91211853
_cell_angle_alpha   95.84416758
_cell_angle_beta   111.72473782
_cell_angle_gamma   89.99999596
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd4YRuRh
_chemical_formula_sum   'Nd8 Y2 Ru2 Rh2'
_cell_volume   393.12398534
_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  0.98621124  0.91578741  0.18577074  1.0
  Nd  Nd1  1  0.80044050  0.58421259  0.81422926  1.0
  Nd  Nd2  1  0.02196978  0.08693196  0.81731262  1.0
  Nd  Nd3  1  0.20465717  0.41306804  0.18268738  1.0
  Nd  Nd4  1  0.63828748  0.81387595  0.42592374  1.0
  Nd  Nd5  1  0.21236373  0.68612405  0.57407626  1.0
  Nd  Nd6  1  0.35571902  0.18879436  0.57008503  1.0
  Nd  Nd7  1  0.78563399  0.31120564  0.42991497  1.0
  Y  Y8  1  0.43223984  0.75000000  1.00000000  1.0
  Y  Y9  1  0.56914363  0.25000000  0.00000000  1.0
  Ru  Ru10  1  0.17753480  0.42706998  0.77904722  1.0
  Ru  Ru11  1  0.39848758  0.07293002  0.22095278  1.0
  Rh  Rh12  1  0.81809741  0.57404832  0.21888358  1.0
  Rh  Rh13  1  0.59921383  0.92595168  0.78111642  1.0

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