Nd5FeIrO12

高熵材料 HEA

MP-ID: mp-3294098 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

Nd5FeIrO12

MP-ID

mp-3294098

Elements

Sites

Density

7.0398

g/cm³

Volume

273.92

Å³

Cell a

6.9802

Cell b

6.9802

Cell c

7.5691

α Angle

74.33

β Angle

74.33

γ Angle

51.12

Space Group

Point Group

Crystal System

Monoclinic

Bravais Lattice

Stability

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
12.26	7.2221	6.1	(0,0,1)
16.12	5.4984	7.1	(1,1,1)
16.46	5.3846	11.5	(1,0,0)
19.19	4.6242	10.3	(1,0,1)
21.87	4.0635	11.9	(1,0,-1)
21.89	4.0599	5.6	(1,1,-1)
24.65	3.6110	5.9	(0,0,2)
24.67	3.6085	6.6	(1,1,2)
26.50	3.3640	8.7	(2,1,1)
26.73	3.3354	97.2	(2,1,0)
27.84	3.2045	100.0	(1,0,2)
28.56	3.1253	2.1	(2,2,1)
29.66	3.0115	12.9	(1,-1,0)
29.74	3.0042	13.8	(2,2,0)
31.63	2.8287	10.6	(1,0,-2)
31.66	2.8263	11.3	(2,1,2)
32.20	2.7796	19.7	(1,-1,1)
32.25	2.7761	4.6	(2,1,-1)
32.53	2.7526	32.2	(1,1,-2)
32.57	2.7492	31.7	(2,2,2)
33.28	2.6923	19.5	(2,0,0)
33.94	2.6413	13.2	(2,0,1)
37.17	2.4188	8.3	(2,0,-1)
38.77	2.3226	2.2	(3,2,1)

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Energy Properties

Formation Energy/atom

-2.85963

eV/atom

Energy/atom

-17.88769

eV/atom

Energy above Hull

0.0035

eV/atom

Uncorrected Energy

-17.8877

eV/atom

Volume/atom

14.42

Å³

c/a Ratio

1.0844

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.5251

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.001920

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.632

Element Family

Metalloid-Nonmetal

Solute Fraction

0.368

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9515

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9107

J/mol·K

Ω Parameter

1.6899

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

54.712%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0193

smaller = more stable mixing

VEC

4.211

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.881

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6864

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkyc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294098

Reference Citation

The crystal structure and related material properties of Nd5FeIrO12 were obtained from the Materials Project database (MP-ID: mp-3294098, 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

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Raw CIF Data

# generated using pymatgen
data_Nd5FeIrO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.98020109
_cell_length_b   6.98020101
_cell_length_c   7.56909285
_cell_angle_alpha   74.33394143
_cell_angle_beta   74.33394267
_cell_angle_gamma   51.11795998
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd5FeIrO12
_chemical_formula_sum   'Nd5 Fe1 Ir1 O12'
_cell_volume   273.91925888
_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  0.31143139  0.30410318  0.35757878  1.0
  Nd  Nd1  1  0.69589682  0.68856861  0.64242122  1.0
  Nd  Nd2  1  0.69081886  0.69183291  0.16781576  1.0
  Nd  Nd3  1  0.30816709  0.30918114  0.83218424  1.0
  Nd  Nd4  1  0.00306010  0.99693990  0.50000000  1.0
  Fe  Fe5  1  0.76096992  0.23903008  1.00000000  1.0
  Ir  Ir6  1  0.23804564  0.76195436  0.00000000  1.0
  O  O7  1  0.09686524  0.59211018  0.57914604  1.0
  O  O8  1  0.99795876  0.99906438  0.17963353  1.0
  O  O9  1  0.40788982  0.90313476  0.42085396  1.0
  O  O10  1  0.49128170  0.50925968  0.17387640  1.0
  O  O11  1  0.09701208  0.58246236  0.07774769  1.0
  O  O12  1  0.90607631  0.40300634  0.42124988  1.0
  O  O13  1  0.00093562  0.00204124  0.82036647  1.0
  O  O14  1  0.59699366  0.09392269  0.57875012  1.0
  O  O15  1  0.49074032  0.50871830  0.82612360  1.0
  O  O16  1  0.59206685  0.10374781  0.07426148  1.0
  O  O17  1  0.41753764  0.90298792  0.92225231  1.0
  O  O18  1  0.89625219  0.40793315  0.92573852  1.0

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