Nd5Y5(ThIn10)2

高熵材料 HEA

MP-ID: mp-3293110 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Nd5Y5(ThIn10)2

MP-ID

mp-3293110

Elements

Sites

Density

7.5671

g/cm³

Volume

861.57

Å³

Cell a

6.5883

Cell b

10.4742

Cell c

12.4854

α Angle

90.20

β Angle

90.12

γ Angle

90.07

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
7.08	12.4853	7.3	(0,0,1)
8.44	10.4741	7.3	(0,1,0)
11.04	8.0108	1.1	(0,1,1)
14.19	6.2427	1.5	(0,0,2)
15.22	5.8219	1.6	(1,0,1)
15.88	5.5797	2.8	(1,-1,0)
15.90	5.5739	5.0	(1,1,0)
16.51	5.3706	2.0	(0,1,-2)
16.56	5.3543	4.1	(0,1,2)
16.93	5.2371	2.9	(0,2,0)
17.41	5.0939	1.8	(1,-1,-1)
18.35	4.8354	1.0	(0,2,-1)
18.39	4.8235	1.2	(0,2,1)
19.57	4.5361	1.4	(1,0,-2)
19.61	4.5269	1.1	(1,0,2)
21.33	4.1651	1.1	(1,1,-2)
21.36	4.1604	1.5	(1,-1,2)
25.29	3.5218	1.7	(1,0,-3)
25.34	3.5153	1.4	(1,0,3)
25.96	3.4317	2.7	(1,2,-2)
25.97	3.4303	2.1	(1,-2,2)
26.01	3.4258	2.3	(1,-2,-2)
26.06	3.4192	2.0	(1,2,2)
28.00	3.1867	8.8	(2,0,-1)

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Energy Properties

Formation Energy/atom

-0.62980

eV/atom

Energy/atom

-27.10419

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.1042

eV/atom

Volume/atom

26.92

Å³

c/a Ratio

1.8951

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0097

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

In · 0.625

Element Family

PostTransition-Noble

Solute Fraction

0.375

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0471

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7059

J/mol·K

Ω Parameter

0.4299

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

4.319%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2830

smaller = more stable mixing

VEC

2.938

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-17.911

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7553

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjmc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293110

Reference Citation

The crystal structure and related material properties of Nd5Y5(ThIn10)2 were obtained from the Materials Project database (MP-ID: mp-3293110, 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_Nd5Y5(ThIn10)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.58827663
_cell_length_b   10.47416308
_cell_length_c   12.48542570
_cell_angle_alpha   90.19749394
_cell_angle_beta   90.11667533
_cell_angle_gamma   90.06509702
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd5Y5(ThIn10)2
_chemical_formula_sum   'Nd5 Y5 Th2 In20'
_cell_volume   861.57035689
_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  0.88750408  0.49131548  0.14583399  1.0
  Nd  Nd1  1  0.61167623  0.00852744  0.64671334  1.0
  Nd  Nd2  1  0.11061298  0.99255852  0.85277166  1.0
  Nd  Nd3  1  0.38799145  0.50872630  0.35536723  1.0
  Nd  Nd4  1  0.11001250  0.50736031  0.85388219  1.0
  Y  Y5  1  0.35292927  0.75205230  0.06383682  1.0
  Y  Y6  1  0.15104693  0.75253808  0.56465083  1.0
  Y  Y7  1  0.64834045  0.24829823  0.93539908  1.0
  Y  Y8  1  0.85345051  0.24797932  0.43634682  1.0
  Y  Y9  1  0.61039758  0.49189978  0.64524746  1.0
  Th  Th10  1  0.38895996  0.99156427  0.35351206  1.0
  Th  Th11  1  0.88782142  0.00724585  0.14710997  1.0
  In  In12  1  0.61556707  0.74737746  0.50626468  1.0
  In  In13  1  0.88514293  0.74843242  0.00259306  1.0
  In  In14  1  0.38838317  0.25181752  0.49683203  1.0
  In  In15  1  0.11309971  0.25048834  0.99679522  1.0
  In  In16  1  0.65621118  0.74663673  0.24922779  1.0
  In  In17  1  0.84163816  0.74675537  0.74566423  1.0
  In  In18  1  0.34451935  0.25292545  0.75115392  1.0
  In  In19  1  0.15658990  0.25264397  0.25189843  1.0
  In  In20  1  0.11183864  0.74847458  0.28705888  1.0
  In  In21  1  0.38619959  0.74889019  0.78766743  1.0
  In  In22  1  0.88425639  0.25381722  0.71169456  1.0
  In  In23  1  0.61190487  0.25111894  0.21300439  1.0
  In  In24  1  0.87422941  0.54597015  0.40685633  1.0
  In  In25  1  0.62586333  0.95021900  0.90591640  1.0
  In  In26  1  0.12684624  0.05114671  0.59414800  1.0
  In  In27  1  0.37413050  0.45358867  0.09417061  1.0
  In  In28  1  0.12770382  0.45406523  0.59474872  1.0
  In  In29  1  0.37547104  0.04974706  0.09193628  1.0
  In  In30  1  0.87593245  0.94969553  0.40857568  1.0
  In  In31  1  0.62372889  0.54612258  0.90312393  1.0

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