Pr3GaSn6

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3251377 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

Pr3GaSn6

MP-ID

mp-3251377

Elements

Sites

Density

7.3066

g/cm³

Volume

273.79

Å³

Cell a

14.1109

Cell b

14.1109

Cell c

4.4626

α Angle

90.00

β Angle

90.00

γ Angle

162.05

Space Group

Cmmm

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
22.35	3.9780	3.9	(2,-1,0)
23.67	3.7581	4.9	(2,-2,1)
27.72	3.2184	2.6	(3,-3,1)
30.09	2.9695	1.4	(2,-1,1)
32.11	2.7876	17.5	(5,-5,0)
32.60	2.7465	4.2	(4,-4,1)
32.78	2.7318	100.0	(3,-2,1)
35.44	2.5331	2.7	(4,-5,0)
35.44	2.5331	2.7	(5,-4,0)
36.48	2.4627	1.1	(3,-4,1)
36.48	2.4627	1.1	(4,-3,1)
38.76	2.3230	2.5	(6,-6,0)
40.43	2.2313	16.1	(0,0,2)
41.01	2.2009	15.5	(1,1,0)
41.10	2.1962	1.4	(5,-6,0)
41.10	2.1962	1.4	(6,-5,0)
46.67	1.9461	1.1	(2,-1,2)
47.14	1.9278	1.1	(6,-7,0)
47.14	1.9278	1.1	(7,-6,0)
50.17	1.8184	3.1	(7,-7,1)
52.53	1.7420	8.9	(5,-5,2)
53.01	1.7274	4.3	(4,-6,0)
53.01	1.7274	4.3	(6,-4,0)
53.34	1.7175	1.0	(3,-5,1)

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Energy Properties

Formation Energy/atom

-0.63517

eV/atom

Energy/atom

-25.44835

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.4484

eV/atom

Volume/atom

27.38

Å³

c/a Ratio

0.3163

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sn · 0.600

Element Family

PostTransition-Noble

Solute Fraction

0.400

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8979

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.4655

J/mol·K

Ω Parameter

21.6422

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.824%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3731

smaller = more stable mixing

VEC

3.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.240

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8173

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahczsz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3251377

Reference Citation

The crystal structure and related material properties of Pr3GaSn6 were obtained from the Materials Project database (MP-ID: mp-3251377, 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_Pr3GaSn6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.11087130
_cell_length_b   14.11087270
_cell_length_c   4.46257170
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   162.05393533
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr3GaSn6
_chemical_formula_sum   'Pr3 Ga1 Sn6'
_cell_volume   273.78839141
_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  0.00000000  0.00000000  0.50000000  1.0
  Pr  Pr1  1  0.31565835  0.68434165  0.00000000  1.0
  Pr  Pr2  1  0.68434165  0.31565835  0.00000000  1.0
  Ga  Ga3  1  0.50000000  0.50000000  0.00000000  1.0
  Sn  Sn4  1  0.40688606  0.59311394  0.50000000  1.0
  Sn  Sn5  1  0.59311394  0.40688606  0.50000000  1.0
  Sn  Sn6  1  0.09114828  0.90885172  0.00000000  1.0
  Sn  Sn7  1  0.90885172  0.09114828  0.00000000  1.0
  Sn  Sn8  1  0.21533099  0.78466901  0.50000000  1.0
  Sn  Sn9  1  0.78466901  0.21533099  0.50000000  1.0

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