Pr2SiAs5Pd21

高熵材料 HEA

MP-ID: mp-3295510 · Space group: I4mm (#107)

Materials Project API

Basic Information

Formula

Pr2SiAs5Pd21

MP-ID

mp-3295510

Elements

Sites

Density

10.1127

g/cm³

Volume

479.37

Å³

Cell a

8.8178

Cell b

8.7685

Cell c

8.7685

α Angle

60.37

β Angle

59.81

γ Angle

59.81

Space Group

I4mm

Point Group

4mm

Crystal System

Tetragonal

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
20.14	4.4089	2.3	(0,1,-1)
20.26	4.3840	1.1	(1,0,-1)
23.69	3.7560	3.4	(1,1,-1)
23.89	3.7253	1.5	(0,2,1)
24.83	3.5862	3.7	(2,0,0)
32.10	2.7884	5.1	(1,2,-1)
32.10	2.7884	15.4	(3,2,1)
32.17	2.7821	11.2	(2,1,-1)
32.40	2.7633	18.8	(1,-1,-2)
35.33	2.5407	5.4	(1,1,-2)
35.33	2.5407	37.7	(3,1,0)
35.53	2.5263	12.5	(0,3,1)
37.49	2.3989	72.4	(2,2,-1)
37.62	2.3908	100.0	(3,0,0)
37.62	2.3908	33.3	(0,3,0)
37.88	2.3749	38.5	(0,3,2)
40.94	2.2045	35.3	(0,2,-2)
41.18	2.1920	57.1	(2,0,-2)
41.18	2.1920	19.0	(2,-2,0)
42.92	2.1072	12.8	(1,2,-2)
42.92	2.1072	12.8	(1,-1,3)
43.04	2.1017	6.7	(2,1,-2)
43.04	2.1017	20.2	(3,4,2)
43.27	2.0909	22.8	(1,-1,-3)

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Energy Properties

Formation Energy/atom

-0.56465

eV/atom

Energy/atom

-22.05737

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.0574

eV/atom

Volume/atom

16.53

Å³

c/a Ratio

0.9944

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0010

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

Pd · 0.724

Element Family

4d-TM

Solute Fraction

0.276

Interstitial Fraction

0.034

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8373

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.9617

J/mol·K

Ω Parameter

6.3791

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.751%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2729

smaller = more stable mixing

VEC

8.103

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.804

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6040

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnak

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295510

Reference Citation

The crystal structure and related material properties of Pr2SiAs5Pd21 were obtained from the Materials Project database (MP-ID: mp-3295510, 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_Pr2SiAs5Pd21
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.81783612
_cell_length_b   8.76846724
_cell_length_c   8.76846722
_cell_angle_alpha   60.37284822
_cell_angle_beta   59.81358038
_cell_angle_gamma   59.81357214
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr2SiAs5Pd21
_chemical_formula_sum   'Pr2 Si1 As5 Pd21'
_cell_volume   479.36542064
_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  0.75049745  0.74950255  0.74950255  1.0
  Pr  Pr1  1  0.25049745  0.24950255  0.24950255  1.0
  Si  Si2  1  0.26026717  0.73973283  0.73973283  1.0
  As  As3  1  0.73881066  0.73928308  0.26118934  1.0
  As  As4  1  0.26071692  0.73928308  0.26118934  1.0
  As  As5  1  0.74062021  0.25937979  0.25937979  1.0
  As  As6  1  0.26071692  0.26118934  0.73928308  1.0
  As  As7  1  0.73881066  0.26118934  0.73928308  1.0
  Pd  Pd8  1  0.00126526  0.99873474  0.99873474  1.0
  Pd  Pd9  1  0.61420691  0.61550812  0.15608006  1.0
  Pd  Pd10  1  0.61420691  0.15608006  0.61550812  1.0
  Pd  Pd11  1  0.15625131  0.61802492  0.61802492  1.0
  Pd  Pd12  1  0.60769886  0.61802492  0.61802492  1.0
  Pd  Pd13  1  0.38197508  0.39230114  0.84374869  1.0
  Pd  Pd14  1  0.38197508  0.84374869  0.39230114  1.0
  Pd  Pd15  1  0.84391994  0.38579309  0.38579309  1.0
  Pd  Pd16  1  0.38449188  0.38579309  0.38579309  1.0
  Pd  Pd17  1  0.99924891  0.00075109  0.35033305  1.0
  Pd  Pd18  1  0.64966695  0.00075109  0.35033305  1.0
  Pd  Pd19  1  0.00281630  0.64954490  0.34482250  1.0
  Pd  Pd20  1  0.64966695  0.35033305  0.00075109  1.0
  Pd  Pd21  1  0.99924891  0.35033305  0.00075109  1.0
  Pd  Pd22  1  0.00281630  0.34482250  0.64954490  1.0
  Pd  Pd23  1  0.34577290  0.65422710  0.99378720  1.0
  Pd  Pd24  1  0.34577290  0.99378720  0.65422710  1.0
  Pd  Pd25  1  0.35045510  0.99718370  0.99718370  1.0
  Pd  Pd26  1  0.00621280  0.99378720  0.65422710  1.0
  Pd  Pd27  1  0.00621280  0.65422710  0.99378720  1.0
  Pd  Pd28  1  0.65517750  0.99718370  0.99718370  1.0

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