Nd4YIrRh

高熵材料 HEA

MP-ID: mp-3293908 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

Nd4YIrRh

MP-ID

mp-3293908

Elements

Sites

Density

8.0593

g/cm³

Volume

396.01

Å³

Cell a

6.6207

Cell b

7.2266

Cell c

8.9668

α Angle

96.20

β Angle

111.66

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
12.33	7.1776	2.5	(0,1,0)
14.41	6.1473	12.0	(1,0,-1)
15.37	5.7642	4.8	(0,1,-1)
17.27	5.1354	6.4	(0,1,1)
19.41	4.5725	79.1	(1,1,0)
20.96	4.2388	8.4	(1,0,-2)
21.47	4.1385	20.8	(0,0,2)
23.40	3.8014	2.7	(1,1,-2)
23.40	3.8014	2.7	(1,-1,1)
23.53	3.7803	1.6	(0,1,-2)
25.89	3.4418	4.4	(0,2,-1)
26.93	3.3103	2.0	(2,0,-1)
28.23	3.1613	23.2	(0,2,1)
28.25	3.1592	32.5	(1,2,-1)
29.05	3.0736	10.4	(2,0,-2)
29.35	3.0427	6.0	(1,2,0)
29.35	3.0427	6.0	(1,-2,-1)
29.72	3.0060	61.0	(2,1,-1)
30.18	2.9612	54.3	(1,0,-3)
30.18	2.9612	54.3	(1,0,2)
31.03	2.8821	39.8	(0,2,-2)
31.16	2.8706	50.4	(2,1,-2)
31.18	2.8681	41.8	(1,2,-2)
31.18	2.8681	41.8	(1,-2,1)

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Energy Properties

Formation Energy/atom

-0.57564

eV/atom

Energy/atom

-31.21582

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-31.2158

eV/atom

Volume/atom

28.29

Å³

c/a Ratio

1.3544

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0012

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

0.4338

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.063%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4909

smaller = more stable mixing

VEC

4.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-37.789

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8322

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkqu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293908

Reference Citation

The crystal structure and related material properties of Nd4YIrRh were obtained from the Materials Project database (MP-ID: mp-3293908, 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_Nd4YIrRh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.62067195
_cell_length_b   7.22654902
_cell_length_c   8.96681713
_cell_angle_alpha   96.19777066
_cell_angle_beta   111.66483568
_cell_angle_gamma   89.99999171
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd4YIrRh
_chemical_formula_sum   'Nd8 Y2 Ir2 Rh2'
_cell_volume   396.00867967
_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  0.98441100  0.91920477  0.18557793  1.0
  Nd  Nd1  1  0.79883207  0.58079523  0.81442207  1.0
  Nd  Nd2  1  0.01686755  0.08165155  0.81756124  1.0
  Nd  Nd3  1  0.19930731  0.41834845  0.18243876  1.0
  Nd  Nd4  1  0.64570766  0.81251865  0.42874592  1.0
  Nd  Nd5  1  0.21696074  0.68748135  0.57125408  1.0
  Nd  Nd6  1  0.35416093  0.18735913  0.56956029  1.0
  Nd  Nd7  1  0.78460164  0.31264087  0.43043971  1.0
  Y  Y8  1  0.43347270  0.75000000  1.00000000  1.0
  Y  Y9  1  0.56370555  0.25000000  0.00000000  1.0
  Ir  Ir10  1  0.18824644  0.42714866  0.78546357  1.0
  Ir  Ir11  1  0.40278388  0.07285134  0.21453643  1.0
  Rh  Rh12  1  0.81408840  0.57356409  0.21723427  1.0
  Rh  Rh13  1  0.59685313  0.92643591  0.78276573  1.0

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