Nd6In22Pt13

高熵材料 HEA 传统材料 TRA

MP-ID: mp-640054 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Nd6In22Pt13

MP-ID

mp-640054

Elements

Sites

Density

10.8862

g/cm³

Volume

904.17

Å³

Cell a

14.5186

Cell b

14.5186

Cell c

15.1415

α Angle

67.89

β Angle

67.89

γ Angle

17.84

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

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
6.31	13.9994	1.1	(0,0,1)
6.67	13.2611	1.3	(1,1,0)
11.84	7.4770	1.2	(1,1,2)
12.40	7.1357	1.7	(2,2,1)
13.35	6.6306	1.6	(2,2,0)
14.48	6.1156	2.6	(2,2,2)
17.58	5.0447	7.2	(1,1,3)
20.09	4.4204	1.9	(3,3,0)
21.80	4.0771	14.7	(3,3,3)
21.96	4.0470	2.4	(2,1,1)
22.15	4.0125	6.7	(2,1,0)
23.03	3.8621	2.3	(1,0,2)
23.30	3.8182	5.6	(3,3,-1)
23.57	3.7740	2.2	(2,1,2)
23.80	3.7385	1.7	(2,2,4)
24.11	3.6918	17.2	(2,1,-1)
24.42	3.6453	1.3	(1,0,-2)
24.96	3.5679	4.4	(4,4,2)
25.14	3.5429	4.5	(4,4,1)
25.45	3.4999	13.1	(0,0,4)
25.75	3.4594	1.3	(3,3,4)
25.94	3.4351	2.3	(3,2,2)
26.68	3.3415	3.9	(2,1,3)
27.67	3.2239	1.4	(3,3,-2)

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Energy Properties

Formation Energy/atom

-0.64715

eV/atom

Energy/atom

-4.75045

eV/atom

Energy above Hull

0.0098

eV/atom

Uncorrected Energy

-4.7505

eV/atom

Volume/atom

22.05

Å³

c/a Ratio

1.0429

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

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

In · 0.537

Element Family

PostTransition-Noble

Solute Fraction

0.463

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9795

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.1434

J/mol·K

Ω Parameter

0.3895

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.973%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3674

smaller = more stable mixing

VEC

5.220

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-22.321

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8916

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaeeghd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-640054

Reference Citation

The crystal structure and related material properties of Nd6In22Pt13 were obtained from the Materials Project database (MP-ID: mp-640054, 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_Nd6In22Pt13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.51855920
_cell_length_b   14.51855920
_cell_length_c   15.14148840
_cell_angle_alpha   67.88961902
_cell_angle_beta   67.88961902
_cell_angle_gamma   17.84248726
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd6In22Pt13
_chemical_formula_sum   'Nd6 In22 Pt13'
_cell_volume   904.16579101
_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  0.45361200  0.45361200  0.69880900  1.0
  Nd  Nd1  1  0.83722100  0.83722100  0.53004200  1.0
  Nd  Nd2  1  0.54638800  0.54638800  0.30119100  1.0
  Nd  Nd3  1  0.16277900  0.16277900  0.46995800  1.0
  Nd  Nd4  1  0.82175600  0.82175600  0.08006500  1.0
  Nd  Nd5  1  0.17824400  0.17824400  0.91993500  1.0
  In  In6  1  0.32605900  0.32605900  0.71969000  1.0
  In  In7  1  0.87591300  0.87591300  0.83106300  1.0
  In  In8  1  0.67394100  0.67394100  0.28031000  1.0
  In  In9  1  0.43534200  0.43534200  0.50240400  1.0
  In  In10  1  0.85740400  0.85740400  0.28191900  1.0
  In  In11  1  0.72797300  0.72797300  0.75172400  1.0
  In  In12  1  0.23741300  0.23741300  0.08381300  1.0
  In  In13  1  0.40828300  0.40828300  0.95252400  1.0
  In  In14  1  0.05552200  0.05552200  0.93624400  1.0
  In  In15  1  0.95690700  0.95690700  0.33973400  1.0
  In  In16  1  0.76258700  0.76258700  0.91618700  1.0
  In  In17  1  0.71280100  0.71280100  0.56529800  1.0
  In  In18  1  0.56465800  0.56465800  0.49759600  1.0
  In  In19  1  0.28719900  0.28719900  0.43470200  1.0
  In  In20  1  0.27202700  0.27202700  0.24827600  1.0
  In  In21  1  0.94447800  0.94447800  0.06375600  1.0
  In  In22  1  0.59171700  0.59171700  0.04747600  1.0
  In  In23  1  0.52948700  0.52948700  0.82098000  1.0
  In  In24  1  0.12408700  0.12408700  0.16893700  1.0
  In  In25  1  0.47051300  0.47051300  0.17902000  1.0
  In  In26  1  0.14259600  0.14259600  0.71808100  1.0
  In  In27  1  0.04309300  0.04309300  0.66026600  1.0
  Pt  Pt28  1  0.61930000  0.61930000  0.84851400  1.0
  Pt  Pt29  1  0.90109800  0.90109800  0.63571300  1.0
  Pt  Pt30  1  0.03279300  0.03279300  0.13914900  1.0
  Pt  Pt31  1  0.39271400  0.39271400  0.36295200  1.0
  Pt  Pt32  1  0.09890200  0.09890200  0.36428700  1.0
  Pt  Pt33  1  0.25165900  0.25165900  0.63615800  1.0
  Pt  Pt34  1  0.00000000  0.00000000  0.50000000  1.0
  Pt  Pt35  1  0.32054900  0.32054900  0.91207300  1.0
  Pt  Pt36  1  0.67945100  0.67945100  0.08792700  1.0
  Pt  Pt37  1  0.38070000  0.38070000  0.15148600  1.0
  Pt  Pt38  1  0.96720700  0.96720700  0.86085100  1.0
  Pt  Pt39  1  0.74834100  0.74834100  0.36384200  1.0
  Pt  Pt40  1  0.60728600  0.60728600  0.63704800  1.0

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