Pr10Sn6PCl

高熵材料 HEA

MP-ID: mp-3296110 · Space group: P-31m (#162)

Materials Project API

Basic Information

Formula

Pr10Sn6PCl

MP-ID

mp-3296110

Elements

Sites

Density

6.6672

g/cm³

Volume

544.89

Å³

Cell a

9.4745

Cell b

9.4745

Cell c

7.0091

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-31m

Point Group

-3m

Crystal System

Trigonal

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
10.78	8.2052	1.2	(1,0,-1,0)
21.66	4.1026	1.0	(2,0,-2,0)
25.42	3.5045	16.1	(0,0,0,2)
27.68	3.2229	11.9	(1,0,-1,2)
28.79	3.1013	23.8	(3,-1,-2,0)
31.55	2.8361	100.0	(3,-1,-2,1)
31.76	2.8174	64.0	(2,-1,-1,2)
31.76	2.8174	32.0	(1,1,-2,2)
32.74	2.7351	51.7	(3,0,-3,0)
33.63	2.6647	4.8	(2,0,-2,2)
37.99	2.3686	1.2	(4,-2,-2,0)
39.60	2.2757	1.1	(4,-1,-3,0)
39.60	2.2757	1.1	(3,1,-4,0)
40.19	2.2440	1.7	(4,-2,-2,1)
40.19	2.2440	3.4	(2,2,-4,1)
41.73	2.1645	13.5	(4,-1,-3,1)
44.15	2.0513	2.5	(4,0,-4,0)
46.26	1.9624	7.5	(4,-2,-2,2)
46.26	1.9624	15.0	(2,2,-4,2)
47.65	1.9086	1.4	(4,-1,-3,2)
48.80	1.8661	29.3	(3,-1,-2,3)
50.18	1.8180	8.0	(5,-2,-3,1)
50.18	1.8180	4.0	(3,2,-5,1)
51.01	1.7905	8.2	(5,-1,-4,0)

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Energy Properties

Formation Energy/atom

-1.12348

eV/atom

Energy/atom

-26.54966

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-26.5497

eV/atom

Volume/atom

30.27

Å³

c/a Ratio

0.7398

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.7031

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003130

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pr · 0.556

Element Family

Lanthanide

Solute Fraction

0.444

Interstitial Fraction

0.056

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0139

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4296

J/mol·K

Ω Parameter

3.2996

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.945%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5657

smaller = more stable mixing

VEC

3.556

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.214

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7314

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnxm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296110

Reference Citation

The crystal structure and related material properties of Pr10Sn6PCl were obtained from the Materials Project database (MP-ID: mp-3296110, 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_Pr10Sn6PCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.47452986
_cell_length_b   9.47452922
_cell_length_c   7.00908375
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000571
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr10Sn6PCl
_chemical_formula_sum   'Pr10 Sn6 P1 Cl1'
_cell_volume   544.88790022
_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
  Pr  Pr0  1  0.24783106  0.24783106  0.76013318  1.0
  Pr  Pr1  1  1.00000000  0.75216894  0.76013318  1.0
  Pr  Pr2  1  0.75216894  1.00000000  0.76013318  1.0
  Pr  Pr3  1  0.00000000  0.24783106  0.23986682  1.0
  Pr  Pr4  1  0.33333300  0.66666700  0.50000000  1.0
  Pr  Pr5  1  0.75216894  0.75216894  0.23986682  1.0
  Pr  Pr6  1  0.66666700  0.33333300  0.50000000  1.0
  Pr  Pr7  1  0.24783106  0.00000000  0.23986682  1.0
  Pr  Pr8  1  0.33333300  0.66666700  0.00000000  1.0
  Pr  Pr9  1  0.66666700  0.33333300  0.00000000  1.0
  Sn  Sn10  1  0.60527538  1.00000000  0.24972654  1.0
  Sn  Sn11  1  0.00000000  0.39472462  0.75027346  1.0
  Sn  Sn12  1  0.39472462  0.00000000  0.75027346  1.0
  Sn  Sn13  1  0.60527538  0.60527538  0.75027346  1.0
  Sn  Sn14  1  1.00000000  0.60527538  0.24972654  1.0
  Sn  Sn15  1  0.39472462  0.39472462  0.24972654  1.0
  P  P16  1  0.00000000  0.00000000  0.00000000  1.0
  Cl  Cl17  1  0.00000000  0.00000000  0.50000000  1.0

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