Pr6Si4Ni7

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-650277 · Space group: Pbcm (#57)

Materials Project API

Basic Information

Formula

Pr6Si4Ni7

MP-ID

mp-650277

Elements

Sites

Density

6.8941

g/cm³

Volume

1,318.63

Å³

Cell a

5.9518

Cell b

7.4382

Cell c

29.7858

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pbcm

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
5.93	14.8929	1.4	(0,0,2)
16.04	5.5268	8.7	(1,0,2)
19.10	4.6472	1.7	(1,1,0)
21.11	4.2090	7.9	(1,1,3)
22.55	3.9424	5.3	(1,1,4)
23.33	3.8123	65.3	(1,0,6)
23.93	3.7191	1.3	(0,2,0)
24.12	3.6904	26.6	(0,2,1)
24.67	3.6083	23.1	(0,2,2)
25.58	3.4828	20.0	(0,2,3)
28.27	3.1565	1.1	(1,0,8)
28.29	3.1548	3.0	(0,2,5)
28.30	3.1540	32.0	(1,2,0)
28.44	3.1383	5.8	(1,1,7)
28.46	3.1364	12.3	(1,2,1)
28.94	3.0855	2.1	(1,2,2)
29.72	3.0060	51.2	(1,2,3)
30.00	2.9786	5.3	(0,0,10)
30.02	2.9765	6.0	(0,2,6)
30.77	2.9057	71.7	(1,1,8)
30.79	2.9042	12.1	(1,2,4)
31.96	2.8003	9.5	(0,2,7)
32.11	2.7874	32.7	(1,2,5)
32.40	2.7630	35.1	(2,1,0)

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Energy Properties

Formation Energy/atom

-0.59241

eV/atom

Energy/atom

-5.94153

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-5.9415

eV/atom

Volume/atom

19.39

Å³

c/a Ratio

5.0045

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.8724

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000660

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 0.412

Element Family

3d-TM

Solute Fraction

0.588

Interstitial Fraction

0.235

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0734

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9241

J/mol·K

Ω Parameter

0.8836

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

21.190%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3710

smaller = more stable mixing

VEC

6.118

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-15.502

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9770

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.583

Family

Ni-rich Multi-Component

Matrix Element

Ni · 0.412

Related Tasks

Related computation task IDs (2)

aaacbbol aaacxwur

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-650277

Reference Citation

The crystal structure and related material properties of Pr6Si4Ni7 were obtained from the Materials Project database (MP-ID: mp-650277, 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_Pr6Si4Ni7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.95179000
_cell_length_b   7.43818800
_cell_length_c   29.78581100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr6Si4Ni7
_chemical_formula_sum   'Pr24 Si16 Ni28'
_cell_volume   1318.63372751
_cell_formula_units_Z   4
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  0.87308100  0.52103600  0.25000000  1.0
  Pr  Pr1  1  0.88630100  0.61703600  0.92072400  1.0
  Pr  Pr2  1  0.62358400  0.25000000  0.50000000  1.0
  Pr  Pr3  1  0.60608400  0.61224100  0.81805900  1.0
  Pr  Pr4  1  0.39391600  0.38775900  0.31805900  1.0
  Pr  Pr5  1  0.39391600  0.11224100  0.81805900  1.0
  Pr  Pr6  1  0.12691900  0.47896400  0.75000000  1.0
  Pr  Pr7  1  0.37641600  0.75000000  0.00000000  1.0
  Pr  Pr8  1  0.11369900  0.38296400  0.42072400  1.0
  Pr  Pr9  1  0.60608400  0.88775900  0.18194100  1.0
  Pr  Pr10  1  0.11369900  0.11703600  0.92072400  1.0
  Pr  Pr11  1  0.88630100  0.88296400  0.42072400  1.0
  Pr  Pr12  1  0.37641600  0.75000000  0.50000000  1.0
  Pr  Pr13  1  0.12691900  0.02103600  0.25000000  1.0
  Pr  Pr14  1  0.11369900  0.38296400  0.07927600  1.0
  Pr  Pr15  1  0.60608400  0.61224100  0.68194100  1.0
  Pr  Pr16  1  0.87308100  0.97896400  0.75000000  1.0
  Pr  Pr17  1  0.11369900  0.11703600  0.57927600  1.0
  Pr  Pr18  1  0.60608400  0.88775900  0.31805900  1.0
  Pr  Pr19  1  0.39391600  0.11224100  0.68194100  1.0
  Pr  Pr20  1  0.88630100  0.61703600  0.57927600  1.0
  Pr  Pr21  1  0.88630100  0.88296400  0.07927600  1.0
  Pr  Pr22  1  0.62358400  0.25000000  0.00000000  1.0
  Pr  Pr23  1  0.39391600  0.38775900  0.18194100  1.0
  Si  Si24  1  0.11196900  0.76923400  0.67233800  1.0
  Si  Si25  1  0.39102000  0.46547700  0.58306000  1.0
  Si  Si26  1  0.60898000  0.53452300  0.41694000  1.0
  Si  Si27  1  0.60898000  0.53452300  0.08306000  1.0
  Si  Si28  1  0.39102000  0.03452300  0.08306000  1.0
  Si  Si29  1  0.88803100  0.26923400  0.82766200  1.0
  Si  Si30  1  0.88803100  0.23076600  0.32766200  1.0
  Si  Si31  1  0.39102000  0.46547700  0.91694000  1.0
  Si  Si32  1  0.88803100  0.26923400  0.67233800  1.0
  Si  Si33  1  0.11196900  0.73076600  0.32766200  1.0
  Si  Si34  1  0.60898000  0.96547700  0.91694000  1.0
  Si  Si35  1  0.11196900  0.73076600  0.17233800  1.0
  Si  Si36  1  0.60898000  0.96547700  0.58306000  1.0
  Si  Si37  1  0.39102000  0.03452300  0.41694000  1.0
  Si  Si38  1  0.11196900  0.76923400  0.82766200  1.0
  Si  Si39  1  0.88803100  0.23076600  0.17233800  1.0
  Ni  Ni40  1  0.64580900  0.25747400  0.89029600  1.0
  Ni  Ni41  1  0.15018900  0.09448600  0.01826900  1.0
  Ni  Ni42  1  0.84106000  0.97160000  0.85197400  1.0
  Ni  Ni43  1  0.31209000  0.82472100  0.75000000  1.0
  Ni  Ni44  1  0.35419100  0.75747400  0.89029600  1.0
  Ni  Ni45  1  0.15018900  0.40551400  0.51826900  1.0
  Ni  Ni46  1  0.84106000  0.52840000  0.14802600  1.0
  Ni  Ni47  1  0.84981100  0.90551400  0.51826900  1.0
  Ni  Ni48  1  0.15018900  0.09448600  0.48173100  1.0
  Ni  Ni49  1  0.35419100  0.75747400  0.60970400  1.0
  Ni  Ni50  1  0.84106000  0.52840000  0.35197400  1.0
  Ni  Ni51  1  0.15894000  0.02840000  0.35197400  1.0
  Ni  Ni52  1  0.15894000  0.47160000  0.85197400  1.0
  Ni  Ni53  1  0.84981100  0.59448600  0.48173100  1.0
  Ni  Ni54  1  0.15894000  0.47160000  0.64802600  1.0
  Ni  Ni55  1  0.68791000  0.17527900  0.25000000  1.0
  Ni  Ni56  1  0.64580900  0.24252600  0.39029600  1.0
  Ni  Ni57  1  0.64580900  0.24252600  0.10970400  1.0
  Ni  Ni58  1  0.84981100  0.90551400  0.98173100  1.0
  Ni  Ni59  1  0.15018900  0.40551400  0.98173100  1.0
  Ni  Ni60  1  0.68791000  0.32472100  0.75000000  1.0
  Ni  Ni61  1  0.15894000  0.02840000  0.14802600  1.0
  Ni  Ni62  1  0.84106000  0.97160000  0.64802600  1.0
  Ni  Ni63  1  0.84981100  0.59448600  0.01826900  1.0
  Ni  Ni64  1  0.31209000  0.67527900  0.25000000  1.0
  Ni  Ni65  1  0.35419100  0.74252600  0.10970400  1.0
  Ni  Ni66  1  0.64580900  0.25747400  0.60970400  1.0
  Ni  Ni67  1  0.35419100  0.74252600  0.39029600  1.0

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