Nd20Ir3Pt8Rh

高熵材料 HEA

MP-ID: mp-3293148 · Space group: P4 (#75)

Materials Project API

Basic Information

Formula

Nd20Ir3Pt8Rh

MP-ID

mp-3293148

Elements

Sites

Density

10.0704

g/cm³

Volume

845.09

Å³

Cell a

11.3803

Cell b

11.3803

Cell c

6.5252

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

Crystal System

Tetragonal

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
7.77	11.3803	1.4	(1,0,0)
10.99	8.0471	2.6	(1,1,0)
15.57	5.6902	3.1	(2,0,0)
22.09	4.0236	8.9	(2,2,0)
22.15	4.0131	48.9	(2,1,1)
27.34	3.2626	4.9	(0,0,2)
28.32	3.1513	62.4	(3,1,1)
28.46	3.1363	10.7	(1,0,2)
31.49	2.8414	65.3	(3,2,1)
31.61	2.8304	28.9	(2,0,2)
32.60	2.7467	67.7	(2,1,2)
33.41	2.6824	11.3	(3,3,0)
35.27	2.5447	92.4	(4,2,0)
35.31	2.5421	100.0	(4,1,1)
35.42	2.5342	3.3	(2,2,2)
36.32	2.4736	39.0	(3,0,2)
37.20	2.4171	47.7	(3,1,2)
37.95	2.3708	25.8	(4,2,1)
39.73	2.2685	18.6	(3,2,2)
40.41	2.2319	4.5	(5,1,0)
42.04	2.1491	6.1	(5,0,1)
42.14	2.1443	30.4	(4,0,2)
42.92	2.1072	3.7	(4,1,2)
43.69	2.0720	7.7	(3,3,2)

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Energy Properties

Formation Energy/atom

-0.91651

eV/atom

Energy/atom

-37.83764

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-37.8376

eV/atom

Volume/atom

26.41

Å³

c/a Ratio

0.5734

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.1710

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000200

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Nd · 0.625

Element Family

Lanthanide

Solute Fraction

0.375

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9705

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0691

J/mol·K

Ω Parameter

0.2463

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.662%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5426

smaller = more stable mixing

VEC

5.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-53.976

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7001

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjno

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293148

Reference Citation

The crystal structure and related material properties of Nd20Ir3Pt8Rh were obtained from the Materials Project database (MP-ID: mp-3293148, 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_Nd20Ir3Pt8Rh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.38030930
_cell_length_b   11.38030930
_cell_length_c   6.52519759
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd20Ir3Pt8Rh
_chemical_formula_sum   'Nd20 Ir3 Pt8 Rh1'
_cell_volume   845.08773487
_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  0.08943351  0.29511801  0.12183517  1.0
  Nd  Nd1  1  0.79511801  0.41056649  0.12183517  1.0
  Nd  Nd2  1  0.20488199  0.58943351  0.12183517  1.0
  Nd  Nd3  1  0.91056649  0.70488199  0.12183517  1.0
  Nd  Nd4  1  0.40980512  0.79555518  0.37621800  1.0
  Nd  Nd5  1  0.59019488  0.20444482  0.37621800  1.0
  Nd  Nd6  1  0.29555518  0.09019488  0.37621800  1.0
  Nd  Nd7  1  0.70444482  0.90980512  0.37621800  1.0
  Nd  Nd8  1  0.41106563  0.20461336  0.87638171  1.0
  Nd  Nd9  1  0.70461336  0.08893437  0.87638171  1.0
  Nd  Nd10  1  0.29538664  0.91106563  0.87638171  1.0
  Nd  Nd11  1  0.58893437  0.79538664  0.87638171  1.0
  Nd  Nd12  1  0.09010445  0.70506430  0.62497380  1.0
  Nd  Nd13  1  0.90989555  0.29493570  0.62497380  1.0
  Nd  Nd14  1  0.20506430  0.40989555  0.62497380  1.0
  Nd  Nd15  1  0.79493570  0.59010445  0.62497380  1.0
  Nd  Nd16  1  0.00000000  0.00000000  0.99996785  1.0
  Nd  Nd17  1  0.50000000  0.50000000  0.99996785  1.0
  Nd  Nd18  1  0.50000000  0.50000000  0.49987605  1.0
  Nd  Nd19  1  0.00000000  0.00000000  0.49987605  1.0
  Ir  Ir20  1  0.50000000  0.00000000  0.11481866  1.0
  Ir  Ir21  1  0.50000000  0.00000000  0.61421460  1.0
  Ir  Ir22  1  0.00000000  0.50000000  0.88385495  1.0
  Pt  Pt23  1  0.15278979  0.84555229  0.25005112  1.0
  Pt  Pt24  1  0.34555229  0.34721021  0.25005112  1.0
  Pt  Pt25  1  0.65444771  0.65278979  0.25005112  1.0
  Pt  Pt26  1  0.84721021  0.15444771  0.25005112  1.0
  Pt  Pt27  1  0.34645140  0.65358724  0.75043216  1.0
  Pt  Pt28  1  0.15358724  0.15354860  0.75043216  1.0
  Pt  Pt29  1  0.84641276  0.84645140  0.75043216  1.0
  Pt  Pt30  1  0.65354860  0.34641276  0.75043216  1.0
  Rh  Rh31  1  0.00000000  0.50000000  0.38785418  1.0

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