Pr14Si11Ni6

高熵材料 HEA 传统材料 TRA

MP-ID: mp-648256 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Pr14Si11Ni6

MP-ID

mp-648256

Elements

Sites

Density

6.0359

g/cm³

Volume

1,449.17

Å³

Cell a

17.3222

Cell b

17.3222

Cell c

21.6051

α Angle

65.87

β Angle

65.87

γ Angle

14.20

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

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
8.98	9.8433	1.7	(0,0,2)
11.30	7.8315	1.7	(2,2,0)
16.98	5.2210	1.3	(3,3,0)
19.01	4.6673	1.4	(3,3,4)
20.94	4.2430	1.1	(1,0,0)
21.17	4.1962	5.8	(1,0,1)
21.67	4.1009	8.1	(1,0,-1)
21.97	4.0452	3.5	(3,3,5)
22.44	3.9622	8.3	(2,1,0)
22.58	3.9373	4.4	(0,0,5)
22.71	3.9157	12.4	(4,4,0)
24.34	3.6573	1.2	(1,0,3)
24.53	3.6297	2.1	(3,2,1)
24.59	3.6206	8.7	(4,4,5)
25.02	3.5586	1.3	(2,2,-4)
25.19	3.5354	15.5	(3,2,0)
25.34	3.5151	1.3	(1,1,6)
25.42	3.5033	8.6	(3,3,6)
25.50	3.4934	7.8	(1,1,-5)
25.63	3.4757	4.4	(1,0,-3)
26.63	3.3470	2.9	(3,2,-1)
27.18	3.2811	2.2	(0,0,6)
27.34	3.2620	22.7	(4,4,6)
27.89	3.1995	6.8	(4,3,1)

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Energy Properties

Formation Energy/atom

-0.63452

eV/atom

Energy/atom

-5.84406

eV/atom

Energy above Hull

0.0263

eV/atom

Uncorrected Energy

-5.8441

eV/atom

Volume/atom

23.37

Å³

c/a Ratio

1.2473

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0358

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pr · 0.452

Element Family

Lanthanide

Solute Fraction

0.548

Interstitial Fraction

0.355

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0445

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6839

J/mol·K

Ω Parameter

1.1685

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

21.940%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3850

smaller = more stable mixing

VEC

4.710

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.989

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9507

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacxxho

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-648256

Reference Citation

The crystal structure and related material properties of Pr14Si11Ni6 were obtained from the Materials Project database (MP-ID: mp-648256, 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_Pr14Si11Ni6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   17.32216484
_cell_length_b   17.32216484
_cell_length_c   21.60504693
_cell_angle_alpha   65.87037231
_cell_angle_beta   65.87037231
_cell_angle_gamma   14.20114560
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr14Si11Ni6
_chemical_formula_sum   'Pr28 Si22 Ni12'
_cell_volume   1449.16792033
_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  0.99590800  0.99590800  0.18112100  1.0
  Pr  Pr1  1  0.70862800  0.70862800  0.17710500  1.0
  Pr  Pr2  1  0.49727700  0.49727700  0.67881900  1.0
  Pr  Pr3  1  0.71261700  0.71261700  0.97575900  1.0
  Pr  Pr4  1  0.38636800  0.38636800  0.64693400  1.0
  Pr  Pr5  1  0.60992600  0.60992600  0.53769100  1.0
  Pr  Pr6  1  0.61363200  0.61363200  0.35306600  1.0
  Pr  Pr7  1  0.39255400  0.39255400  0.28632400  1.0
  Pr  Pr8  1  0.71178000  0.71178000  0.77180400  1.0
  Pr  Pr9  1  0.10967000  0.10967000  0.03686400  1.0
  Pr  Pr10  1  0.28928100  0.28928100  0.42591800  1.0
  Pr  Pr11  1  0.60744600  0.60744600  0.71367600  1.0
  Pr  Pr12  1  0.10453500  0.10453500  0.21421200  1.0
  Pr  Pr13  1  0.71071900  0.71071900  0.57408200  1.0
  Pr  Pr14  1  0.89033000  0.89033000  0.96313600  1.0
  Pr  Pr15  1  0.29137200  0.29137200  0.82289500  1.0
  Pr  Pr16  1  0.71318300  0.71318300  0.37551200  1.0
  Pr  Pr17  1  0.50272300  0.50272300  0.32118100  1.0
  Pr  Pr18  1  0.28822000  0.28822000  0.22819600  1.0
  Pr  Pr19  1  0.89546500  0.89546500  0.78578800  1.0
  Pr  Pr20  1  0.28681700  0.28681700  0.62448800  1.0
  Pr  Pr21  1  0.28738300  0.28738300  0.02424100  1.0
  Pr  Pr22  1  0.00000000  0.00000000  0.00000000  1.0
  Pr  Pr23  1  0.11377300  0.11377300  0.85621000  1.0
  Pr  Pr24  1  0.00409200  0.00409200  0.81887900  1.0
  Pr  Pr25  1  0.39007400  0.39007400  0.46230900  1.0
  Pr  Pr26  1  0.50000000  0.50000000  0.50000000  1.0
  Pr  Pr27  1  0.88622700  0.88622700  0.14379000  1.0
  Si  Si28  1  0.06865600  0.06865600  0.65616400  1.0
  Si  Si29  1  0.93134400  0.93134400  0.34383600  1.0
  Si  Si30  1  0.81572800  0.81572800  0.50693600  1.0
  Si  Si31  1  0.18175800  0.18175800  0.69389300  1.0
  Si  Si32  1  0.81523200  0.81523200  0.90905100  1.0
  Si  Si33  1  0.18427200  0.18427200  0.49306400  1.0
  Si  Si34  1  0.07614000  0.07614000  0.46618600  1.0
  Si  Si35  1  0.43440700  0.43440700  0.84351100  1.0
  Si  Si36  1  0.92386000  0.92386000  0.53381400  1.0
  Si  Si37  1  0.19187400  0.19187400  0.88880700  1.0
  Si  Si38  1  0.57638800  0.57638800  0.96551000  1.0
  Si  Si39  1  0.42361200  0.42361200  0.03449000  1.0
  Si  Si40  1  0.81824200  0.81824200  0.30610700  1.0
  Si  Si41  1  0.80812600  0.80812600  0.11119300  1.0
  Si  Si42  1  0.81422500  0.81422500  0.70817800  1.0
  Si  Si43  1  0.18577500  0.18577500  0.29182200  1.0
  Si  Si44  1  0.54429400  0.54429400  0.87878900  1.0
  Si  Si45  1  0.04435400  0.04435400  0.37976900  1.0
  Si  Si46  1  0.45570600  0.45570600  0.12121100  1.0
  Si  Si47  1  0.95564600  0.95564600  0.62023100  1.0
  Si  Si48  1  0.18476800  0.18476800  0.09094900  1.0
  Si  Si49  1  0.56559300  0.56559300  0.15648900  1.0
  Ni  Ni50  1  0.14650400  0.14650400  0.61423300  1.0
  Ni  Ni51  1  0.85349600  0.85349600  0.38576700  1.0
  Ni  Ni52  1  0.35642700  0.35642700  0.88557800  1.0
  Ni  Ni53  1  0.34918300  0.34918300  0.08529800  1.0
  Ni  Ni54  1  0.96891400  0.96891400  0.41972200  1.0
  Ni  Ni55  1  0.65081700  0.65081700  0.91470200  1.0
  Ni  Ni56  1  0.46870600  0.46870600  0.92023300  1.0
  Ni  Ni57  1  0.03108600  0.03108600  0.58027800  1.0
  Ni  Ni58  1  0.15155000  0.15155000  0.41690400  1.0
  Ni  Ni59  1  0.84845000  0.84845000  0.58309600  1.0
  Ni  Ni60  1  0.53129400  0.53129400  0.07976700  1.0
  Ni  Ni61  1  0.64357300  0.64357300  0.11442200  1.0

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