Nd11In9Pd4

高熵材料 HEA 传统材料 TRA

MP-ID: mp-642332 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

Nd11In9Pd4

MP-ID

mp-642332

Elements

Sites

Density

7.6931

g/cm³

Volume

657.41

Å³

Cell a

13.7660

Cell b

13.7660

Cell c

3.7615

α Angle

90.00

β Angle

90.00

γ Angle

112.74

Space Group

Cmmm

Point Group

mmm

Crystal System

Orthorhombic

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
11.61	7.6239	1.5	(1,1,0)
12.96	6.8315	1.6	(2,-1,0)
15.46	5.7310	1.2	(2,-2,0)
17.88	4.9621	1.3	(2,1,0)
23.28	3.8207	2.1	(3,-3,0)
23.34	3.8120	2.6	(2,2,0)
23.65	3.7615	1.8	(0,0,1)
26.18	3.4044	2.5	(4,-1,0)
27.06	3.2951	5.6	(2,-1,1)
27.56	3.2361	6.8	(2,0,1)
28.11	3.1740	2.2	(4,0,0)
29.55	3.0230	2.1	(3,2,0)
29.81	2.9976	1.5	(2,1,1)
30.76	2.9071	7.8	(3,-1,1)
31.21	2.8655	1.9	(4,-4,0)
31.31	2.8566	1.9	(3,-2,1)
31.59	2.8324	4.3	(4,1,0)
31.83	2.8115	9.4	(3,0,1)
32.53	2.7529	2.1	(5,-2,0)
33.20	2.6985	77.0	(5,-1,0)
33.41	2.6823	6.8	(5,-3,0)
33.43	2.6805	100.0	(3,-3,1)
33.47	2.6775	97.7	(2,2,1)
35.32	2.5413	2.7	(3,3,0)

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Energy Properties

Formation Energy/atom

-0.56879

eV/atom

Energy/atom

-4.65220

eV/atom

Energy above Hull

0.0499

eV/atom

Uncorrected Energy

-4.6522

eV/atom

Volume/atom

27.39

Å³

c/a Ratio

0.2733

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.3220

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000490

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Nd · 0.458

Element Family

Lanthanide

Solute Fraction

0.542

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0240

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.5136

J/mol·K

Ω Parameter

0.2322

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.967%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4090

smaller = more stable mixing

VEC

4.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-38.875

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9321

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (4)

aaadodhc aaadumwg aaaecyti aaaeqcgl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-642332

Reference Citation

The crystal structure and related material properties of Nd11In9Pd4 were obtained from the Materials Project database (MP-ID: mp-642332, 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_Nd11In9Pd4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.76600295
_cell_length_b   13.76600295
_cell_length_c   3.76153000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   112.74048225
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd11In9Pd4
_chemical_formula_sum   'Nd11 In9 Pd4'
_cell_volume   657.40963846
_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  0.29387800  0.29387800  0.00000000  1.0
  Nd  Nd1  1  0.41414900  0.07190900  0.00000000  1.0
  Nd  Nd2  1  0.36260200  0.63739800  0.00000000  1.0
  Nd  Nd3  1  0.16062800  0.83937200  0.00000000  1.0
  Nd  Nd4  1  0.63739800  0.36260200  0.00000000  1.0
  Nd  Nd5  1  0.70612200  0.70612200  0.00000000  1.0
  Nd  Nd6  1  0.83937200  0.16062800  0.00000000  1.0
  Nd  Nd7  1  0.00000000  0.00000000  0.00000000  1.0
  Nd  Nd8  1  0.07190900  0.41414900  0.00000000  1.0
  Nd  Nd9  1  0.58585100  0.92809100  0.00000000  1.0
  Nd  Nd10  1  0.92809100  0.58585100  0.00000000  1.0
  In  In11  1  0.78459400  0.92823800  0.50000000  1.0
  In  In12  1  0.15666100  0.63354600  0.50000000  1.0
  In  In13  1  0.92823800  0.78459400  0.50000000  1.0
  In  In14  1  0.63354600  0.15666100  0.50000000  1.0
  In  In15  1  0.07176200  0.21540600  0.50000000  1.0
  In  In16  1  0.36645400  0.84333900  0.50000000  1.0
  In  In17  1  0.50000000  0.50000000  0.00000000  1.0
  In  In18  1  0.21540600  0.07176200  0.50000000  1.0
  In  In19  1  0.84333900  0.36645400  0.50000000  1.0
  Pd  Pd20  1  0.55273600  0.75671300  0.50000000  1.0
  Pd  Pd21  1  0.44726400  0.24328700  0.50000000  1.0
  Pd  Pd22  1  0.75671300  0.55273600  0.50000000  1.0
  Pd  Pd23  1  0.24328700  0.44726400  0.50000000  1.0

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