Nd2Th3Sn3C

高熵材料 HEA

MP-ID: mp-3294128 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Nd2Th3Sn3C

MP-ID

mp-3294128

Elements

Sites

Density

8.9709

g/cm³

Volume

500.79

Å³

Cell a

9.3637

Cell b

9.3637

Cell c

6.5952

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mcm

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
10.91	8.1092	6.4	(1,0,-1,0)
10.91	8.1092	3.2	(0,1,-1,0)
21.92	4.0546	2.5	(2,0,-2,0)
21.92	4.0546	1.2	(0,2,-2,0)
23.30	3.8177	3.9	(2,-1,-1,1)
27.04	3.2976	24.6	(0,0,0,2)
29.14	3.0650	14.9	(3,-1,-2,0)
29.14	3.0650	29.9	(2,1,-3,0)
29.24	3.0547	29.9	(1,0,-1,2)
32.21	2.7795	50.0	(3,-1,-2,1)
32.21	2.7795	100.0	(2,1,-3,1)
33.14	2.7031	19.2	(3,0,-3,0)
33.23	2.6960	56.0	(2,-1,-1,2)
35.08	2.5583	2.8	(2,0,-2,2)
40.09	2.2491	1.4	(4,-1,-3,0)
40.09	2.2491	2.8	(3,1,-4,0)
40.17	2.2450	2.0	(3,-1,-2,2)
40.17	2.2450	4.0	(2,1,-3,2)
40.91	2.2061	20.6	(4,-2,-2,1)
43.28	2.0905	1.0	(3,0,-3,2)
44.70	2.0273	2.9	(4,0,-4,0)
44.70	2.0273	1.5	(0,4,-4,0)
47.64	1.9089	19.6	(4,-2,-2,2)
51.01	1.7905	2.0	(5,-2,-3,1)

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Energy Properties

Formation Energy/atom

-0.76642

eV/atom

Energy/atom

-41.14948

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-41.1495

eV/atom

Volume/atom

27.82

Å³

c/a Ratio

0.7043

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.5506

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001100

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Th · 0.333

Element Family

Actinide

Solute Fraction

0.667

Interstitial Fraction

0.111

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

0.8344

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

20.393%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4690

smaller = more stable mixing

VEC

3.111

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-20.719

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9455

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkzg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294128

Reference Citation

The crystal structure and related material properties of Nd2Th3Sn3C were obtained from the Materials Project database (MP-ID: mp-3294128, 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_Nd2Th3Sn3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.36368584
_cell_length_b   9.36368464
_cell_length_c   6.59524370
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000425
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd2Th3Sn3C
_chemical_formula_sum   'Nd4 Th6 Sn6 C2'
_cell_volume   500.78933822
_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  0.66666700  0.33333300  0.50000000  1.0
  Nd  Nd1  1  0.33333300  0.66666700  0.50000000  1.0
  Nd  Nd2  1  0.33333300  0.66666700  0.00000000  1.0
  Nd  Nd3  1  0.66666700  0.33333300  0.00000000  1.0
  Th  Th4  1  0.77940315  0.77940315  0.25000000  1.0
  Th  Th5  1  0.22059685  0.00000000  0.25000000  1.0
  Th  Th6  1  1.00000000  0.22059685  0.25000000  1.0
  Th  Th7  1  0.22059685  0.22059685  0.75000000  1.0
  Th  Th8  1  0.77940315  0.00000000  0.75000000  1.0
  Th  Th9  1  0.00000000  0.77940315  0.75000000  1.0
  Sn  Sn10  1  0.40076439  0.40076439  0.25000000  1.0
  Sn  Sn11  1  0.59923561  0.00000000  0.25000000  1.0
  Sn  Sn12  1  1.00000000  0.59923561  0.25000000  1.0
  Sn  Sn13  1  0.59923561  0.59923561  0.75000000  1.0
  Sn  Sn14  1  0.40076439  0.00000000  0.75000000  1.0
  Sn  Sn15  1  0.00000000  0.40076439  0.75000000  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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