Nd3Th2Sn3C

High-Entropy Materials HEA

MP-ID: mp-3295972 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Nd3Th2Sn3C

MP-ID

mp-3295972

Elements

Sites

Density

8.3323

g/cm³

Volume

504.18

Å³

Cell a

9.3735

Cell b

9.3100

Cell c

6.6865

α Angle

90.00

β Angle

90.00

γ Angle

120.23

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

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
10.92	8.0991	5.8	(1,0,0)
10.92	8.0991	5.8	(1,-1,0)
17.20	5.1563	5.7	(1,0,1)
18.94	4.6867	3.0	(2,-1,0)
22.10	4.0221	5.7	(0,2,0)
23.18	3.8379	5.6	(2,-1,1)
26.66	3.3433	45.5	(0,0,2)
28.89	3.0903	43.0	(1,0,2)
28.92	3.0872	15.6	(0,1,2)
29.11	3.0672	20.4	(3,-1,0)
29.26	3.0522	27.4	(2,1,0)
29.35	3.0434	39.5	(1,2,0)
32.11	2.7879	100.0	(3,-1,1)
32.24	2.7766	92.7	(2,1,1)
32.32	2.7700	84.7	(1,2,1)
32.91	2.7217	30.3	(2,-1,2)
32.99	2.7154	87.2	(1,1,2)
33.18	2.6997	32.3	(3,0,0)
33.42	2.6814	7.8	(0,3,0)
34.80	2.5782	10.4	(2,0,2)
40.00	2.2541	2.9	(2,1,2)
40.06	2.2506	6.6	(1,2,2)
40.08	2.2499	5.3	(4,-1,0)
40.23	2.2416	1.1	(3,1,0)

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Energy Properties

Formation Energy/atom

-0.78094

eV/atom

Energy/atom

-36.26875

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-36.2688

eV/atom

Volume/atom

28.01

Å³

c/a Ratio

0.7133

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.5583

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001110

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Nd · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.111

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3108

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.8979

J/mol·K

Ω Parameter

0.5523

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

20.557%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4837

smaller = more stable mixing

VEC

3.222

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-29.510

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9455

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnse

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295972

Reference Citation

The crystal structure and related material properties of Nd3Th2Sn3C were obtained from the Materials Project database (MP-ID: mp-3295972, 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_Nd3Th2Sn3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.37348129
_cell_length_b   9.30995102
_cell_length_c   6.68650337
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.22598749
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd3Th2Sn3C
_chemical_formula_sum   'Nd6 Th4 Sn6 C2'
_cell_volume   504.17873673
_cell_formula_units_Z   2
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  0.33282138  0.66564377  0.50000000  1.0
  Nd  Nd1  1  0.66717862  0.33435623  0.50000000  1.0
  Nd  Nd2  1  0.66717862  0.33435623  0.00000000  1.0
  Nd  Nd3  1  0.33282138  0.66564377  0.00000000  1.0
  Nd  Nd4  1  0.22843710  0.00000000  0.75000000  1.0
  Nd  Nd5  1  0.77156290  1.00000000  0.25000000  1.0
  Th  Th6  1  0.00281315  0.21537908  0.75000000  1.0
  Th  Th7  1  0.99718685  0.78462092  0.25000000  1.0
  Th  Th8  1  0.78743406  0.78462092  0.75000000  1.0
  Th  Th9  1  0.21256594  0.21537908  0.25000000  1.0
  Sn  Sn10  1  0.60122256  0.00000000  0.75000000  1.0
  Sn  Sn11  1  0.39877744  1.00000000  0.25000000  1.0
  Sn  Sn12  1  0.00079646  0.59777598  0.75000000  1.0
  Sn  Sn13  1  0.99920354  0.40222402  0.25000000  1.0
  Sn  Sn14  1  0.40301948  0.40222402  0.75000000  1.0
  Sn  Sn15  1  0.59698052  0.59777598  0.25000000  1.0
  C  C16  1  0.00000000  0.00000000  0.50000000  1.0
  C  C17  1  0.00000000  0.00000000  0.00000000  1.0

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