Nd2Si5Ir2Ru

高熵材料 HEA

MP-ID: mp-3296129 · Space group: Ibam (#72)

Materials Project API

Basic Information

Formula

Nd2Si5Ir2Ru

MP-ID

mp-3296129

Elements

Sites

Density

8.8656

g/cm³

Volume

342.54

Å³

Cell a

8.2111

Cell b

8.2111

Cell c

5.9138

α Angle

68.99

β Angle

68.99

γ Angle

91.01

Space Group

Ibam

Point Group

mmm

Crystal System

Orthorhombic

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
11.71	7.5566	26.6	(1,0,0)
17.94	4.9448	1.2	(1,1,0)
23.55	3.7783	4.2	(2,0,0)
24.51	3.6318	59.8	(2,-1,0)
24.64	3.6131	25.3	(1,0,-1)
24.70	3.6048	25.1	(2,1,1)
28.12	3.1733	23.2	(2,1,0)
30.23	2.9569	51.6	(1,1,2)
30.53	2.9284	45.4	(2,-2,0)
32.49	2.7555	20.5	(1,0,2)
32.54	2.7517	20.9	(2,1,2)
32.90	2.7226	1.0	(2,-1,-1)
32.90	2.7226	1.0	(1,-2,1)
32.94	2.7190	1.0	(0,3,1)
32.94	2.7190	1.0	(3,0,1)
33.96	2.6396	3.1	(0,2,2)
33.96	2.6396	3.1	(2,0,2)
34.68	2.5863	92.2	(2,0,-1)
34.75	2.5817	92.7	(3,1,1)
35.33	2.5407	22.4	(0,0,2)
35.41	2.5349	21.5	(2,2,2)
35.63	2.5197	40.6	(3,-1,0)
35.64	2.5189	7.6	(3,0,0)
38.63	2.3308	1.1	(1,-1,2)

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Energy Properties

Formation Energy/atom

-1.00003

eV/atom

Energy/atom

-24.28484

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.2848

eV/atom

Volume/atom

17.13

Å³

c/a Ratio

0.7202

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

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Si · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.500

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2206

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.1481

J/mol·K

Ω Parameter

0.6920

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.892%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3724

smaller = more stable mixing

VEC

5.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-28.032

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8805

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnyf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296129

Reference Citation

The crystal structure and related material properties of Nd2Si5Ir2Ru were obtained from the Materials Project database (MP-ID: mp-3296129, 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_Nd2Si5Ir2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.21105105
_cell_length_b   8.21105138
_cell_length_c   5.91380649
_cell_angle_alpha   68.98928243
_cell_angle_beta   68.98928586
_cell_angle_gamma   91.00647088
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd2Si5Ir2Ru
_chemical_formula_sum   'Nd4 Si10 Ir4 Ru2'
_cell_volume   342.54162115
_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  0.86174000  0.60157380  0.76832074  1.0
  Nd  Nd1  1  0.39842620  0.13826000  0.73167926  1.0
  Nd  Nd2  1  0.13826000  0.39842620  0.23167926  1.0
  Nd  Nd3  1  0.60157380  0.86174000  0.26832074  1.0
  Si  Si4  1  0.04736874  0.25305719  0.84984089  1.0
  Si  Si5  1  0.74694281  0.95263126  0.65015911  1.0
  Si  Si6  1  0.95263126  0.74694281  0.15015911  1.0
  Si  Si7  1  0.25305719  0.04736874  0.34984089  1.0
  Si  Si8  1  0.22390280  0.77609720  0.75000000  1.0
  Si  Si9  1  0.77609720  0.22390280  0.25000000  1.0
  Si  Si10  1  0.50041289  0.49958711  0.75000000  1.0
  Si  Si11  1  0.49958711  0.50041289  0.25000000  1.0
  Si  Si12  1  0.77532146  0.22467854  0.75000000  1.0
  Si  Si13  1  0.22467854  0.77532146  0.25000000  1.0
  Ir  Ir14  1  0.24750424  0.52816329  0.61295711  1.0
  Ir  Ir15  1  0.47183671  0.75249576  0.88704289  1.0
  Ir  Ir16  1  0.75249576  0.47183671  0.38704289  1.0
  Ir  Ir17  1  0.52816329  0.24750424  0.11295711  1.0
  Ru  Ru18  1  0.00010709  0.99989291  0.75000000  1.0
  Ru  Ru19  1  0.99989291  0.00010709  0.25000000  1.0

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