Nd5IrRu

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3295460 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

Nd5IrRu

MP-ID

mp-3295460

Elements

Sites

Density

8.3901

g/cm³

Volume

401.57

Å³

Cell a

8.9231

Cell b

8.9231

Cell c

7.3276

α Angle

84.05

β Angle

84.05

γ Angle

43.84

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
10.75	8.2262	3.9	(1,1,0)
12.15	7.2818	1.9	(0,0,1)
14.34	6.1749	12.6	(1,0,0)
15.32	5.7825	3.6	(1,1,1)
17.14	5.1731	4.3	(1,1,-1)
19.23	4.6151	55.0	(1,0,-1)
20.98	4.2340	1.6	(2,1,0)
21.61	4.1131	8.4	(2,2,0)
23.37	3.8057	7.4	(2,1,1)
23.62	3.7660	1.5	(2,2,1)
25.23	3.5303	1.8	(2,1,-1)
26.76	3.3309	1.5	(1,-1,0)
27.88	3.1997	9.8	(1,1,-2)
27.92	3.1955	36.7	(1,0,2)
28.92	3.0874	3.8	(2,0,0)
28.99	3.0803	13.2	(1,0,-2)
29.49	3.0291	33.1	(1,-1,1)
29.49	3.0291	33.1	(1,-1,-1)
30.30	2.9502	100.0	(3,2,0)
30.93	2.8913	40.2	(2,2,2)
30.98	2.8864	47.6	(2,1,2)
30.98	2.8863	44.2	(2,0,1)
31.56	2.8350	24.4	(3,2,1)
31.96	2.8006	54.1	(2,0,-1)

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Energy Properties

Formation Energy/atom

-0.41427

eV/atom

Energy/atom

-32.53912

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-32.5391

eV/atom

Volume/atom

28.68

Å³

c/a Ratio

0.8212

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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 · 0.714

Element Family

Lanthanide

Solute Fraction

0.286

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7963

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.6205

J/mol·K

Ω Parameter

0.3798

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.235%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4789

smaller = more stable mixing

VEC

4.571

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-29.459

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7248

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmym

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295460

Reference Citation

The crystal structure and related material properties of Nd5IrRu were obtained from the Materials Project database (MP-ID: mp-3295460, 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_Nd5IrRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.92309506
_cell_length_b   8.92309503
_cell_length_c   7.32764169
_cell_angle_alpha   84.05032702
_cell_angle_beta   84.05032542
_cell_angle_gamma   43.83791492
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd5IrRu
_chemical_formula_sum   'Nd10 Ir2 Ru2'
_cell_volume   401.57139629
_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  0.01521246  0.79962345  0.91458551  1.0
  Nd  Nd1  1  0.20037655  0.98478754  0.58541449  1.0
  Nd  Nd2  1  0.98034292  0.20509692  0.08784507  1.0
  Nd  Nd3  1  0.79490308  0.01965708  0.41215493  1.0
  Nd  Nd4  1  0.35699769  0.21218036  0.81743990  1.0
  Nd  Nd5  1  0.78781964  0.64300231  0.68256010  1.0
  Nd  Nd6  1  0.64724310  0.78684395  0.18422680  1.0
  Nd  Nd7  1  0.21315605  0.35275690  0.31577320  1.0
  Nd  Nd8  1  0.57008705  0.42991295  0.75000000  1.0
  Nd  Nd9  1  0.42976242  0.57023758  0.25000000  1.0
  Ir  Ir10  1  0.17549652  0.60077741  0.57483692  1.0
  Ir  Ir11  1  0.39922259  0.82450348  0.92516308  1.0
  Ru  Ru12  1  0.82641093  0.39703200  0.42676890  1.0
  Ru  Ru13  1  0.60296800  0.17358907  0.07323110  1.0

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