Nd10PdRu3

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3293834 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Nd10PdRu3

MP-ID

mp-3293834

Elements

Sites

Density

7.6309

g/cm³

Volume

403.02

Å³

Cell a

8.9570

Cell b

8.9952

Cell c

7.3272

α Angle

83.79

β Angle

83.83

γ Angle

43.42

Space Group

Point Group

Crystal System

Triclinic

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
10.68	8.2830	4.1	(1,1,0)
14.34	6.1766	2.0	(0,1,0)
14.40	6.1508	4.7	(1,0,0)
19.25	4.6103	22.9	(0,1,-1)
19.28	4.6026	20.0	(1,0,-1)
21.46	4.1415	3.7	(2,2,0)
24.46	3.6388	4.2	(0,0,2)
25.16	3.5393	6.0	(1,2,-1)
25.26	3.5261	4.4	(2,1,-1)
25.57	3.4837	1.1	(1,1,2)
26.85	3.3202	8.5	(1,-1,0)
27.90	3.1977	32.5	(1,1,-2)
27.90	3.1973	35.8	(0,1,2)
27.96	3.1917	33.0	(1,0,2)
28.91	3.0883	3.7	(0,2,0)
29.02	3.0766	10.6	(0,1,-2)
29.03	3.0754	3.1	(2,0,0)
29.04	3.0752	15.8	(1,0,-2)
29.56	3.0216	62.2	(1,-1,-1)
29.58	3.0198	76.0	(1,-1,1)
30.07	2.9719	99.1	(2,3,0)
30.22	2.9575	100.0	(3,2,0)
30.77	2.9059	73.2	(2,2,2)
30.85	2.8982	45.8	(1,2,2)

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Energy Properties

Formation Energy/atom

-0.30366

eV/atom

Energy/atom

-28.40467

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.4047

eV/atom

Volume/atom

28.79

Å³

c/a Ratio

0.8180

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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

0.7589

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.3098

J/mol·K

Ω Parameter

0.3105

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.309%

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

-32.837

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6908

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkny

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293834

Reference Citation

The crystal structure and related material properties of Nd10PdRu3 were obtained from the Materials Project database (MP-ID: mp-3293834, 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_Nd10PdRu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.95703522
_cell_length_b   8.99516924
_cell_length_c   7.32719269
_cell_angle_alpha   83.79242578
_cell_angle_beta   83.82862281
_cell_angle_gamma   43.41852298
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd10PdRu3
_chemical_formula_sum   'Nd10 Pd1 Ru3'
_cell_volume   403.02069340
_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  0.00975776  0.80391042  0.92378221  1.0
  Nd  Nd1  1  0.20341176  0.98713577  0.58948389  1.0
  Nd  Nd2  1  0.98422644  0.20041159  0.08989971  1.0
  Nd  Nd3  1  0.78485009  0.03086290  0.40994910  1.0
  Nd  Nd4  1  0.36505312  0.19943455  0.81800331  1.0
  Nd  Nd5  1  0.78356095  0.64053183  0.68406671  1.0
  Nd  Nd6  1  0.65144591  0.78194342  0.18653320  1.0
  Nd  Nd7  1  0.21588620  0.34692914  0.30836908  1.0
  Nd  Nd8  1  0.57223465  0.42833447  0.75094482  1.0
  Nd  Nd9  1  0.42786318  0.57977112  0.24301939  1.0
  Pd  Pd10  1  0.17971277  0.59860428  0.57029729  1.0
  Ru  Ru11  1  0.40014210  0.82714218  0.92346462  1.0
  Ru  Ru12  1  0.82546645  0.39286260  0.42932276  1.0
  Ru  Ru13  1  0.59638963  0.18212773  0.07286391  1.0

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