Nd4HoIr3

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3295149 · Space group: P4/ncc (#130)

Materials Project API

Basic Information

Formula

Nd4HoIr3

MP-ID

mp-3295149

Elements

Sites

Density

10.8358

g/cm³

Volume

808.25

Å³

Cell a

11.1566

Cell b

11.1566

Cell c

6.4935

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/ncc

Point Group

4/mmm

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
15.89	5.5783	11.6	(2,0,0)
22.47	3.9564	44.4	(2,1,1)
22.54	3.9445	8.5	(2,2,0)
25.24	3.5280	2.3	(3,1,0)
27.47	3.2468	2.0	(0,0,2)
28.63	3.1174	6.6	(1,0,2)
28.80	3.1000	70.9	(3,1,1)
31.89	2.8061	21.2	(2,0,2)
32.04	2.7934	70.1	(3,2,1)
32.91	2.7213	79.6	(2,1,2)
34.10	2.6296	10.1	(3,3,0)
35.82	2.5068	2.5	(2,2,2)
35.96	2.4977	72.9	(4,1,1)
36.00	2.4947	100.0	(4,2,0)
36.75	2.4458	35.2	(3,0,2)
37.65	2.3891	62.1	(3,1,2)
38.66	2.3288	22.5	(4,2,1)
40.26	2.2400	22.0	(3,2,2)
41.26	2.1880	6.5	(5,1,0)
42.74	2.1157	32.6	(4,0,2)
42.86	2.1102	3.8	(4,3,1)
43.54	2.0786	2.5	(4,1,2)
44.33	2.0435	4.2	(3,3,2)
45.69	1.9857	45.0	(2,1,3)

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Energy Properties

Formation Energy/atom

-0.77326

eV/atom

Energy/atom

-39.22719

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-39.2272

eV/atom

Volume/atom

25.26

Å³

c/a Ratio

0.5820

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0037

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 · 0.500

Element Family

Lanthanide

Solute Fraction

0.500

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9743

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.1005

J/mol·K

Ω Parameter

0.4837

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.891%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5053

smaller = more stable mixing

VEC

6.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-31.692

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8869

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmmn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295149

Reference Citation

The crystal structure and related material properties of Nd4HoIr3 were obtained from the Materials Project database (MP-ID: mp-3295149, 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_Nd4HoIr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.15661507
_cell_length_b   11.15661507
_cell_length_c   6.49354258
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd4HoIr3
_chemical_formula_sum   'Nd16 Ho4 Ir12'
_cell_volume   808.25163322
_cell_formula_units_Z   4
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  0.28943669  0.08757629  0.38584776  1.0
  Nd  Nd1  1  0.28943669  0.91242371  0.88584776  1.0
  Nd  Nd2  1  0.71056331  0.08757629  0.88584776  1.0
  Nd  Nd3  1  0.71056331  0.91242371  0.38584776  1.0
  Nd  Nd4  1  0.58757629  0.78943669  0.88584776  1.0
  Nd  Nd5  1  0.58757629  0.21056331  0.38584776  1.0
  Nd  Nd6  1  0.41242371  0.78943669  0.38584776  1.0
  Nd  Nd7  1  0.41242371  0.21056331  0.88584776  1.0
  Nd  Nd8  1  0.21056331  0.41242371  0.61415224  1.0
  Nd  Nd9  1  0.21056331  0.58757629  0.11415224  1.0
  Nd  Nd10  1  0.78943669  0.41242371  0.11415224  1.0
  Nd  Nd11  1  0.78943669  0.58757629  0.61415224  1.0
  Nd  Nd12  1  0.91242371  0.71056331  0.11415224  1.0
  Nd  Nd13  1  0.91242371  0.28943669  0.61415224  1.0
  Nd  Nd14  1  0.08757629  0.71056331  0.61415224  1.0
  Nd  Nd15  1  0.08757629  0.28943669  0.11415224  1.0
  Ho  Ho16  1  0.00000000  0.00000000  0.50000000  1.0
  Ho  Ho17  1  0.00000000  0.00000000  0.00000000  1.0
  Ho  Ho18  1  0.50000000  0.50000000  0.00000000  1.0
  Ho  Ho19  1  0.50000000  0.50000000  0.50000000  1.0
  Ir  Ir20  1  0.85158876  0.14841124  0.25000000  1.0
  Ir  Ir21  1  0.85158876  0.85158876  0.75000000  1.0
  Ir  Ir22  1  0.14841124  0.14841124  0.75000000  1.0
  Ir  Ir23  1  0.14841124  0.85158876  0.25000000  1.0
  Ir  Ir24  1  0.64841124  0.35158876  0.75000000  1.0
  Ir  Ir25  1  0.64841124  0.64841124  0.25000000  1.0
  Ir  Ir26  1  0.35158876  0.35158876  0.25000000  1.0
  Ir  Ir27  1  0.35158876  0.64841124  0.75000000  1.0
  Ir  Ir28  1  0.50000000  0.00000000  0.12302893  1.0
  Ir  Ir29  1  0.50000000  0.00000000  0.62302893  1.0
  Ir  Ir30  1  0.00000000  0.50000000  0.87697107  1.0
  Ir  Ir31  1  0.00000000  0.50000000  0.37697107  1.0

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