Nd9Ho(IrPt)3

High-Entropy Materials HEA

MP-ID: mp-3293278 · Space group: Pc (#7)

Materials Project API

Basic Information

Formula

Nd9Ho(IrPt)3

MP-ID

mp-3293278

Elements

Sites

Density

10.5030

g/cm³

Volume

830.03

Å³

Cell a

11.3120

Cell b

11.3047

Cell c

6.4908

α Angle

90.00

β Angle

90.16

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
7.82	11.3119	2.0	(1,0,0)
7.82	11.3047	1.9	(0,1,0)
11.07	7.9962	4.9	(1,1,0)
15.67	5.6560	9.0	(2,0,0)
15.68	5.6524	8.9	(0,2,0)
22.24	3.9981	20.4	(2,2,0)
22.25	3.9947	23.9	(2,1,-1)
22.27	3.9913	22.6	(1,2,-1)
22.30	3.9864	23.0	(1,2,1)
22.31	3.9849	21.9	(2,1,1)
24.89	3.5769	2.1	(3,1,0)
24.91	3.5751	2.1	(1,3,0)
27.48	3.2454	8.6	(0,0,2)
28.46	3.1363	35.5	(3,1,-1)
28.49	3.1327	33.9	(1,3,-1)
28.51	3.1303	29.3	(1,3,1)
28.52	3.1292	27.8	(3,1,1)
28.59	3.1219	3.4	(1,0,-2)
28.62	3.1194	7.8	(0,1,2)
28.64	3.1172	4.4	(1,0,2)
31.65	2.8268	33.1	(3,2,-1)
31.67	2.8254	33.7	(2,3,-1)
31.71	2.8220	39.2	(2,3,1)
31.71	2.8217	39.5	(3,2,1)

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Energy Properties

Formation Energy/atom

-0.89819

eV/atom

Energy/atom

-38.97223

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-38.9722

eV/atom

Volume/atom

25.94

Å³

c/a Ratio

0.5738

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0022

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Nd · 0.563

Element Family

Lanthanide

Solute Fraction

0.438

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1247

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3505

J/mol·K

Ω Parameter

0.3444

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.601%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5292

smaller = more stable mixing

VEC

5.938

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-47.080

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8113

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjso

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293278

Reference Citation

The crystal structure and related material properties of Nd9Ho(IrPt)3 were obtained from the Materials Project database (MP-ID: mp-3293278, 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_Nd9Ho(IrPt)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.31196524
_cell_length_b   11.30472068
_cell_length_c   6.49081587
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.16106970
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd9Ho(IrPt)3
_chemical_formula_sum   'Nd18 Ho2 Ir6 Pt6'
_cell_volume   830.03321416
_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  0.29592066  0.09161985  0.37400488  1.0
  Nd  Nd1  1  0.29592066  0.90838015  0.87400488  1.0
  Nd  Nd2  1  0.70254843  0.08818726  0.87308298  1.0
  Nd  Nd3  1  0.70254843  0.91181274  0.37308298  1.0
  Nd  Nd4  1  0.58383165  0.78861102  0.87634783  1.0
  Nd  Nd5  1  0.58383165  0.21138898  0.37634783  1.0
  Nd  Nd6  1  0.40954620  0.79038072  0.38140150  1.0
  Nd  Nd7  1  0.40954620  0.20961928  0.88140150  1.0
  Nd  Nd8  1  0.21325680  0.41325949  0.61951164  1.0
  Nd  Nd9  1  0.21325680  0.58674051  0.11951164  1.0
  Nd  Nd10  1  0.79260364  0.41167741  0.12258092  1.0
  Nd  Nd11  1  0.79260364  0.58832259  0.62258092  1.0
  Nd  Nd12  1  0.91352735  0.70415415  0.12603539  1.0
  Nd  Nd13  1  0.91352735  0.29584585  0.62603539  1.0
  Nd  Nd14  1  0.09358312  0.70256339  0.62680166  1.0
  Nd  Nd15  1  0.09358312  0.29743661  0.12680166  1.0
  Nd  Nd16  1  0.99957128  0.99830444  0.49982052  1.0
  Nd  Nd17  1  0.99957128  0.00169556  0.99982052  1.0
  Ho  Ho18  1  0.49744613  0.49833267  0.00021890  1.0
  Ho  Ho19  1  0.49744613  0.50166733  0.50021890  1.0
  Ir  Ir20  1  0.35336111  0.35225691  0.25044008  1.0
  Ir  Ir21  1  0.35336111  0.64774309  0.75044008  1.0
  Ir  Ir22  1  0.49973284  0.99941946  0.11432454  1.0
  Ir  Ir23  1  0.49973284  0.00058054  0.61432454  1.0
  Ir  Ir24  1  0.99940226  0.50032107  0.88574965  1.0
  Ir  Ir25  1  0.99940226  0.49967893  0.38574965  1.0
  Pt  Pt26  1  0.84471207  0.15384820  0.25062657  1.0
  Pt  Pt27  1  0.84471207  0.84615180  0.75062657  1.0
  Pt  Pt28  1  0.15324125  0.15440421  0.74931717  1.0
  Pt  Pt29  1  0.15324125  0.84559579  0.24931717  1.0
  Pt  Pt30  1  0.64771621  0.35346466  0.74973477  1.0
  Pt  Pt31  1  0.64771621  0.64653534  0.24973477  1.0

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