NdY4(Th3Os2)3

高熵材料 HEA

MP-ID: mp-3296112 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

NdY4(Th3Os2)3

MP-ID

mp-3296112

Elements

Sites

Density

11.4558

g/cm³

Volume

540.61

Å³

Cell a

9.8153

Cell b

9.9687

Cell c

6.4025

α Angle

89.47

β Angle

90.52

γ Angle

120.34

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
10.28	8.6029	7.7	(0,1,0)
10.31	8.5797	12.1	(1,-1,0)
10.44	8.4706	4.6	(1,0,0)
13.83	6.4022	2.6	(0,0,1)
17.19	5.1574	54.0	(1,-1,-1)
17.22	5.1495	39.6	(0,1,1)
17.31	5.1227	10.7	(0,1,-1)
17.32	5.1201	10.0	(1,0,-1)
17.37	5.1052	3.4	(1,-1,1)
17.41	5.0949	13.1	(1,0,1)
17.80	4.9841	35.3	(1,-2,0)
18.08	4.9069	4.2	(2,-1,0)
20.65	4.3015	27.2	(0,2,0)
20.71	4.2899	24.6	(2,-2,0)
20.98	4.2353	7.8	(2,0,0)
22.51	3.9507	2.8	(1,-2,-1)
22.79	3.9013	1.2	(1,1,1)
22.80	3.9008	3.2	(1,1,-1)
22.93	3.8777	7.1	(2,-1,1)
24.86	3.5814	4.3	(2,-2,-1)
24.88	3.5794	2.3	(0,2,1)
25.00	3.5615	2.0	(0,2,-1)
25.11	3.5464	4.9	(2,-2,1)
25.15	3.5407	2.0	(2,0,-1)

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Energy Properties

Formation Energy/atom

-0.35059

eV/atom

Energy/atom

-54.84365

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-54.8437

eV/atom

Volume/atom

27.03

Å³

c/a Ratio

0.6523

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0037

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Th · 0.450

Element Family

Actinide

Solute Fraction

0.550

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1922

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.9119

J/mol·K

Ω Parameter

1.9654

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.482%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4302

smaller = more stable mixing

VEC

4.050

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.943

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8600

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnxo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296112

Reference Citation

The crystal structure and related material properties of NdY4(Th3Os2)3 were obtained from the Materials Project database (MP-ID: mp-3296112, 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_NdY4(Th3Os2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.81528445
_cell_length_b   9.96866163
_cell_length_c   6.40254018
_cell_angle_alpha   89.46718242
_cell_angle_beta   90.52293542
_cell_angle_gamma   120.34375537
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdY4(Th3Os2)3
_chemical_formula_sum   'Nd1 Y4 Th9 Os6'
_cell_volume   540.60914578
_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  0.45851001  0.53397406  0.29995980  1.0
  Y  Y1  1  0.06988390  0.53278721  0.30161982  1.0
  Y  Y2  1  0.92914708  0.46185102  0.79907218  1.0
  Y  Y3  1  0.25247290  0.12483015  0.50919692  1.0
  Y  Y4  1  0.54163486  0.07615015  0.79731456  1.0
  Th  Th5  1  0.74610134  0.87567591  0.01113983  1.0
  Th  Th6  1  0.66644868  0.33224323  0.26242649  1.0
  Th  Th7  1  0.12584480  0.87364714  0.00328339  1.0
  Th  Th8  1  0.45980076  0.92820214  0.30611234  1.0
  Th  Th9  1  0.53571579  0.46064131  0.79900519  1.0
  Th  Th10  1  0.88061041  0.13115224  0.51339776  1.0
  Th  Th11  1  0.12498097  0.24978710  0.00681993  1.0
  Th  Th12  1  0.87612925  0.74739021  0.50753379  1.0
  Th  Th13  1  0.33477163  0.66948776  0.76885562  1.0
  Os  Os14  1  0.81198279  0.62972524  0.04138960  1.0
  Os  Os15  1  0.81809366  0.18396019  0.05710904  1.0
  Os  Os16  1  0.63294761  0.82377979  0.54476910  1.0
  Os  Os17  1  0.37168230  0.18437997  0.04045377  1.0
  Os  Os18  1  0.18036097  0.37348080  0.56622054  1.0
  Os  Os19  1  0.18288030  0.80685638  0.54831934  1.0

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