Pr2Sm3Bi3C

高熵材料 HEA

MP-ID: mp-3295925 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Pr2Sm3Bi3C

MP-ID

mp-3295925

Elements

Sites

Density

8.8686

g/cm³

Volume

513.73

Å³

Cell a

9.4422

Cell b

9.4422

Cell c

6.6536

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
23.10	3.8503	17.9	(2,-1,-1,1)
26.80	3.3268	22.3	(0,0,0,2)
28.89	3.0907	8.0	(3,-1,-2,0)
28.89	3.0907	16.0	(2,1,-3,0)
28.98	3.0816	10.6	(1,0,-1,2)
31.93	2.8030	100.0	(3,-1,-2,1)
32.86	2.7257	23.8	(3,0,-3,0)
32.94	2.7195	51.0	(2,-1,-1,2)
34.77	2.5805	13.0	(2,0,-2,2)
39.74	2.2679	12.3	(4,-1,-3,0)
39.81	2.2643	1.5	(3,-1,-2,2)
40.55	2.2247	25.7	(4,-2,-2,1)
42.09	2.1467	5.7	(4,-1,-3,1)
42.09	2.1467	2.8	(1,3,-4,1)
45.17	2.0074	3.3	(2,-1,-1,3)
47.21	1.9252	14.9	(4,-2,-2,2)
48.58	1.8739	1.0	(4,-1,-3,2)
50.66	1.8019	27.9	(3,-1,-2,3)
51.19	1.7844	6.4	(5,-1,-4,0)
52.54	1.7417	1.7	(4,0,-4,2)
55.22	1.6634	9.6	(0,0,0,4)
56.25	1.6354	12.7	(5,0,-5,0)
56.30	1.6341	8.6	(5,-2,-3,2)
56.97	1.6164	9.6	(4,-2,-2,3)

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Energy Properties

Formation Energy/atom

-0.91144

eV/atom

Energy/atom

-37.96264

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-37.9626

eV/atom

Volume/atom

28.54

Å³

c/a Ratio

0.7047

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.6222

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001210

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sm · 0.333

Element Family

Lanthanide

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

20.8151

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

20.058%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5194

smaller = more stable mixing

VEC

4.778

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.693

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9455

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnqj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295925

Reference Citation

The crystal structure and related material properties of Pr2Sm3Bi3C were obtained from the Materials Project database (MP-ID: mp-3295925, 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_Pr2Sm3Bi3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.44214930
_cell_length_b   9.44214894
_cell_length_c   6.65363153
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000124
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr2Sm3Bi3C
_chemical_formula_sum   'Pr4 Sm6 Bi6 C2'
_cell_volume   513.72545146
_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  0.00000000  1.0
  Pr  Pr1  1  0.33333300  0.66666700  0.00000000  1.0
  Pr  Pr2  1  0.33333300  0.66666700  0.50000000  1.0
  Pr  Pr3  1  0.66666700  0.33333300  0.50000000  1.0
  Sm  Sm4  1  0.79258570  0.79258570  0.75000000  1.0
  Sm  Sm5  1  0.20741430  0.00000000  0.75000000  1.0
  Sm  Sm6  1  1.00000000  0.20741430  0.75000000  1.0
  Sm  Sm7  1  0.20741430  0.20741430  0.25000000  1.0
  Sm  Sm8  1  0.79258570  0.00000000  0.25000000  1.0
  Sm  Sm9  1  0.00000000  0.79258570  0.25000000  1.0
  Bi  Bi10  1  0.39554359  0.39554359  0.75000000  1.0
  Bi  Bi11  1  0.60445641  0.00000000  0.75000000  1.0
  Bi  Bi12  1  0.00000000  0.60445641  0.75000000  1.0
  Bi  Bi13  1  0.60445641  0.60445641  0.25000000  1.0
  Bi  Bi14  1  0.39554359  0.00000000  0.25000000  1.0
  Bi  Bi15  1  1.00000000  0.39554359  0.25000000  1.0
  C  C16  1  0.00000000  0.00000000  0.00000000  1.0
  C  C17  1  0.00000000  0.00000000  0.50000000  1.0

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