Nd3Th11(Os2Ru)2

High-Entropy Materials HEA

MP-ID: mp-3292011 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Nd3Th11(Os2Ru)2

MP-ID

mp-3292011

Elements

Sites

Density

11.9063

g/cm³

Volume

550.65

Å³

Cell a

9.8936

Cell b

9.9682

Cell c

6.4521

α Angle

89.76

β Angle

90.09

γ Angle

120.07

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
10.25	8.6262	21.6	(0,1,0)
10.28	8.6033	3.4	(1,-1,0)
10.33	8.5617	19.6	(1,0,0)
13.72	6.4520	7.0	(0,0,1)
17.13	5.1764	16.5	(0,1,1)
17.15	5.1700	17.3	(1,-1,-1)
17.19	5.1570	5.2	(0,1,-1)
17.20	5.1541	4.1	(1,0,1)
17.21	5.1535	7.2	(1,-1,1)
17.21	5.1513	8.6	(1,0,-1)
17.80	4.9841	8.4	(1,-2,0)
17.88	4.9598	8.9	(1,1,0)
17.93	4.9467	2.1	(2,-1,0)
20.59	4.3131	7.8	(0,2,0)
20.65	4.3016	9.3	(2,-2,0)
20.75	4.2808	3.0	(2,0,0)
22.50	3.9523	2.9	(1,-2,-1)
22.58	3.9371	1.7	(1,1,1)
24.79	3.5922	4.0	(0,2,1)
24.84	3.5846	2.8	(2,-2,-1)
24.88	3.5793	5.1	(0,2,-1)
24.92	3.5736	2.1	(2,-2,1)
24.96	3.5680	1.3	(2,0,1)
24.97	3.5662	3.6	(2,0,-1)

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Energy Properties

Formation Energy/atom

-0.37170

eV/atom

Energy/atom

-58.33530

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-58.3353

eV/atom

Volume/atom

27.53

Å³

c/a Ratio

0.6522

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0064

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Th · 0.550

Element Family

Actinide

Solute Fraction

0.450

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1655

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.6902

J/mol·K

Ω Parameter

4.5305

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.765%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4317

smaller = more stable mixing

VEC

3.950

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.876

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8407

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfhvv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292011

Reference Citation

The crystal structure and related material properties of Nd3Th11(Os2Ru)2 were obtained from the Materials Project database (MP-ID: mp-3292011, 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_Nd3Th11(Os2Ru)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.89358604
_cell_length_b   9.96823196
_cell_length_c   6.45207759
_cell_angle_alpha   89.76034892
_cell_angle_beta   90.09216032
_cell_angle_gamma   120.07434131
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd3Th11(Os2Ru)2
_chemical_formula_sum   'Nd3 Th11 Os4 Ru2'
_cell_volume   550.64587856
_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  0.46158492  0.53451470  0.29875908  1.0
  Nd  Nd1  1  0.07073946  0.53469714  0.29671992  1.0
  Nd  Nd2  1  0.92888175  0.46426815  0.79763106  1.0
  Th  Th3  1  0.25072448  0.12617441  0.50957809  1.0
  Th  Th4  1  0.54019998  0.07560974  0.80364535  1.0
  Th  Th5  1  0.74753610  0.87368697  0.01174319  1.0
  Th  Th6  1  0.66739704  0.33413767  0.27107211  1.0
  Th  Th7  1  0.12465667  0.87431613  0.00804291  1.0
  Th  Th8  1  0.46190515  0.92464539  0.30465665  1.0
  Th  Th9  1  0.53918359  0.46516633  0.80264905  1.0
  Th  Th10  1  0.87778929  0.12669559  0.51068858  1.0
  Th  Th11  1  0.12343588  0.24920916  0.00783686  1.0
  Th  Th12  1  0.87553581  0.75059814  0.50746816  1.0
  Th  Th13  1  0.33364442  0.66664129  0.77075049  1.0
  Os  Os14  1  0.81265008  0.63156061  0.04655679  1.0
  Os  Os15  1  0.81032084  0.18025255  0.05135305  1.0
  Os  Os16  1  0.62859039  0.81843747  0.55233043  1.0
  Os  Os17  1  0.37283724  0.18598849  0.03995336  1.0
  Ru  Ru18  1  0.18036838  0.35785378  0.55101695  1.0
  Ru  Ru19  1  0.19201754  0.82554430  0.54154390  1.0

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