Pr2Th3Sn3C

高熵材料 HEA

MP-ID: mp-3294168 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Pr2Th3Sn3C

MP-ID

mp-3294168

Elements

Sites

Density

8.8481

g/cm³

Volume

505.24

Å³

Cell a

9.3951

Cell b

9.3951

Cell c

6.6094

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
10.87	8.1364	7.1	(1,0,-1,0)
21.85	4.0682	1.7	(2,0,-2,0)
23.23	3.8290	2.4	(2,-1,-1,1)
26.98	3.3047	16.7	(0,0,0,2)
29.04	3.0753	19.7	(3,-1,-2,0)
29.04	3.0753	9.8	(2,1,-3,0)
29.17	3.0618	13.3	(1,0,-1,2)
29.17	3.0618	6.7	(0,1,-1,2)
32.10	2.7882	100.0	(3,-1,-2,1)
33.03	2.7121	4.3	(3,-3,0,0)
33.03	2.7121	8.5	(3,0,-3,0)
33.14	2.7029	36.7	(2,-1,-1,2)
34.98	2.5651	1.7	(2,0,-2,2)
39.95	2.2566	2.3	(4,-1,-3,0)
40.05	2.2513	4.1	(3,-1,-2,2)
40.77	2.2132	14.4	(4,-2,-2,1)
44.54	2.0341	1.9	(4,0,-4,0)
47.49	1.9145	4.4	(4,-2,-2,2)
47.49	1.9145	8.8	(2,2,-4,2)
50.83	1.7964	2.6	(5,-2,-3,1)
50.83	1.7964	1.3	(3,2,-5,1)
50.99	1.7910	28.1	(3,-1,-2,3)
51.47	1.7755	5.8	(5,-1,-4,0)
51.47	1.7755	5.8	(4,1,-5,0)

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Energy Properties

Formation Energy/atom

-0.75184

eV/atom

Energy/atom

-41.13178

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-41.1318

eV/atom

Volume/atom

28.07

Å³

c/a Ratio

0.7035

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.2299

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002430

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

5.4416

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

20.393%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4713

smaller = more stable mixing

VEC

3.111

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.137

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9455

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflau

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294168

Reference Citation

The crystal structure and related material properties of Pr2Th3Sn3C were obtained from the Materials Project database (MP-ID: mp-3294168, 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_Pr2Th3Sn3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.39509671
_cell_length_b   9.39509594
_cell_length_c   6.60941303
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000968
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr2Th3Sn3C
_chemical_formula_sum   'Pr4 Th6 Sn6 C2'
_cell_volume   505.23794052
_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
  Pr  Pr0  1  0.66666700  0.33333300  0.50000000  1.0
  Pr  Pr1  1  0.33333300  0.66666700  0.50000000  1.0
  Pr  Pr2  1  0.33333300  0.66666700  0.00000000  1.0
  Pr  Pr3  1  0.66666700  0.33333300  0.00000000  1.0
  Th  Th4  1  0.77989235  0.77989235  0.25000000  1.0
  Th  Th5  1  0.22010765  0.00000000  0.25000000  1.0
  Th  Th6  1  0.00000000  0.22010765  0.25000000  1.0
  Th  Th7  1  0.22010765  0.22010765  0.75000000  1.0
  Th  Th8  1  0.77989235  1.00000000  0.75000000  1.0
  Th  Th9  1  1.00000000  0.77989235  0.75000000  1.0
  Sn  Sn10  1  0.39913174  0.39913174  0.25000000  1.0
  Sn  Sn11  1  0.60086826  0.00000000  0.25000000  1.0
  Sn  Sn12  1  0.00000000  0.60086826  0.25000000  1.0
  Sn  Sn13  1  0.60086826  0.60086826  0.75000000  1.0
  Sn  Sn14  1  0.39913174  1.00000000  0.75000000  1.0
  Sn  Sn15  1  1.00000000  0.39913174  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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