La2Nd2HoIr2

High-Entropy Materials HEA

MP-ID: mp-3292466 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

La2Nd2HoIr2

MP-ID

mp-3292466

Elements

Sites

Density

9.1938

g/cm³

Volume

403.01

Å³

Cell a

6.7144

Cell b

7.1941

Cell c

9.0420

α Angle

95.94

β Angle

111.80

γ Angle

90.00

Space Group

C2/c

Point Group

2/m

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
10.60	8.3433	24.8	(0,0,1)
14.22	6.2290	33.1	(1,0,0)
18.50	4.7964	2.5	(1,1,-1)
19.28	4.6025	95.3	(1,1,0)
21.30	4.1716	15.3	(0,0,2)
23.27	3.8219	23.8	(1,-1,1)
26.00	3.4270	2.6	(0,2,-1)
28.24	3.1606	5.0	(0,2,1)
28.26	3.1576	17.3	(1,2,-1)
28.26	3.1576	17.3	(1,-2,0)
28.66	3.1145	3.0	(2,0,0)
28.66	3.1145	3.0	(2,0,-2)
29.32	3.0461	14.7	(1,2,0)
29.39	3.0388	58.4	(2,1,-1)
29.90	2.9885	100.0	(1,0,2)
30.83	2.8999	57.8	(2,1,-2)
31.08	2.8775	33.8	(0,2,-2)
31.18	2.8683	47.6	(1,2,-2)
31.27	2.8608	45.7	(1,-1,2)
31.81	2.8128	38.1	(2,1,0)
31.81	2.8128	38.1	(2,-1,-2)
32.19	2.7811	29.3	(0,0,3)
33.64	2.6643	68.5	(1,1,2)
34.02	2.6354	30.4	(1,2,1)

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Energy Properties

Formation Energy/atom

-0.65652

eV/atom

Energy/atom

-37.21732

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-37.2173

eV/atom

Volume/atom

28.79

Å³

c/a Ratio

1.3467

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0006

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

La · 0.286

Element Family

Lanthanide

Solute Fraction

0.714

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3518

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.2387

J/mol·K

Ω Parameter

0.6318

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.856%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4796

smaller = more stable mixing

VEC

5.857

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-30.981

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9751

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfini

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292466

Reference Citation

The crystal structure and related material properties of La2Nd2HoIr2 were obtained from the Materials Project database (MP-ID: mp-3292466, 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_La2Nd2HoIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.71439427
_cell_length_b   7.19406895
_cell_length_c   9.04197168
_cell_angle_alpha   95.94236190
_cell_angle_beta   111.79521553
_cell_angle_gamma   89.99999482
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2Nd2HoIr2
_chemical_formula_sum   'La4 Nd4 Ho2 Ir4'
_cell_volume   403.01192780
_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
  La  La0  1  0.97874309  0.91550666  0.18578097  1.0
  La  La1  1  0.79296212  0.58449334  0.81421903  1.0
  La  La2  1  0.02125691  0.08449334  0.81421903  1.0
  La  La3  1  0.20703788  0.41550666  0.18578097  1.0
  Nd  Nd4  1  0.64359173  0.81769149  0.42735934  1.0
  Nd  Nd5  1  0.21623239  0.68230851  0.57264066  1.0
  Nd  Nd6  1  0.35640827  0.18230851  0.57264066  1.0
  Nd  Nd7  1  0.78376761  0.31769149  0.42735934  1.0
  Ho  Ho8  1  0.43916855  0.75000000  1.00000000  1.0
  Ho  Ho9  1  0.56083145  0.25000000  0.00000000  1.0
  Ir  Ir10  1  0.81124422  0.57362608  0.20944943  1.0
  Ir  Ir11  1  0.60179680  0.92637392  0.79055057  1.0
  Ir  Ir12  1  0.18875578  0.42637392  0.79055057  1.0
  Ir  Ir13  1  0.39820320  0.07362608  0.20944943  1.0

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