Pr2Si2Ag2Sn

高熵材料 HEA

MP-ID: mp-3251601 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Pr2Si2Ag2Sn

MP-ID

mp-3251601

Elements

Sites

Density

7.1588

g/cm³

Volume

311.95

Å³

Cell a

9.8235

Cell b

9.8235

Cell c

7.0742

α Angle

90.00

β Angle

90.00

γ Angle

152.81

Space Group

Cmcm

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
9.26	9.5482	40.3	(1,-1,0)
15.59	5.6841	1.4	(1,-1,1)
19.78	4.4890	5.9	(1,0,0)
22.47	3.9573	1.2	(2,-2,1)
23.80	3.7381	4.0	(2,-1,0)
25.18	3.5371	10.1	(0,0,2)
28.04	3.1827	9.3	(3,-3,0)
30.81	2.9025	31.9	(3,-3,1)
31.48	2.8421	1.7	(2,-2,2)
32.22	2.7783	66.4	(1,0,2)
32.96	2.7174	100.0	(3,-2,1)
34.92	2.5692	31.7	(2,-1,2)
37.68	2.3871	8.1	(4,-4,0)
38.03	2.3659	2.5	(3,-3,2)
39.01	2.3092	38.8	(1,1,0)
39.36	2.2893	2.6	(1,-1,3)
39.85	2.2624	17.7	(3,-2,2)
39.86	2.2618	2.8	(4,-4,1)
40.18	2.2445	2.8	(2,0,0)
42.77	2.1142	18.2	(2,-2,3)
43.34	2.0876	9.6	(1,0,3)
45.48	1.9944	1.4	(1,-2,3)
45.48	1.9944	1.4	(2,-1,3)
45.86	1.9786	1.4	(4,-4,2)

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Energy Properties

Formation Energy/atom

-0.63091

eV/atom

Energy/atom

-21.17568

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.1757

eV/atom

Volume/atom

22.28

Å³

c/a Ratio

0.7201

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

Pr · 0.286

Element Family

Lanthanide

Solute Fraction

0.714

Interstitial Fraction

0.286

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3518

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.2387

J/mol·K

Ω Parameter

2.4345

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.379%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3592

smaller = more stable mixing

VEC

5.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.781

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9751

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdabp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3251601

Reference Citation

The crystal structure and related material properties of Pr2Si2Ag2Sn were obtained from the Materials Project database (MP-ID: mp-3251601, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Pr2Si2Ag2Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.82348479
_cell_length_b   9.82348503
_cell_length_c   7.07420834
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   152.80880404
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr2Si2Ag2Sn
_chemical_formula_sum   'Pr4 Si4 Ag4 Sn2'
_cell_volume   311.95244122
_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  0.54765869  0.45234131  0.25000000  1.0
  Pr  Pr1  1  0.45234131  0.54765869  0.75000000  1.0
  Pr  Pr2  1  0.34782930  0.65217070  0.25000000  1.0
  Pr  Pr3  1  0.65217070  0.34782930  0.75000000  1.0
  Si  Si4  1  0.94580136  0.05419864  0.08019271  1.0
  Si  Si5  1  0.05419864  0.94580136  0.91980729  1.0
  Si  Si6  1  0.05419864  0.94580136  0.58019271  1.0
  Si  Si7  1  0.94580136  0.05419864  0.41980729  1.0
  Ag  Ag8  1  0.82375365  0.17624635  0.55420839  1.0
  Ag  Ag9  1  0.17624635  0.82375365  0.44579161  1.0
  Ag  Ag10  1  0.17624635  0.82375365  0.05420839  1.0
  Ag  Ag11  1  0.82375365  0.17624635  0.94579161  1.0
  Sn  Sn12  1  0.72162642  0.27837358  0.25000000  1.0
  Sn  Sn13  1  0.27837358  0.72162642  0.75000000  1.0

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