Pr2Ni12As7

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-861597 · Space group: P-6 (#174)

Materials Project API

Basic Information

Formula

Pr2Ni12As7

MP-ID

mp-861597

Elements

Sites

Density

8.5340

g/cm³

Volume

293.93

Å³

Cell a

9.3389

Cell b

9.3389

Cell c

3.8914

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6

Point Group

-6

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
21.98	4.0440	1.1	(2,0,-2,0)
21.98	4.0440	1.1	(0,2,-2,0)
21.98	4.0438	1.1	(2,-2,0,0)
22.85	3.8914	1.6	(0,0,0,1)
25.40	3.5066	1.9	(1,0,-1,1)
25.40	3.5066	1.9	(0,1,-1,1)
29.21	3.0570	3.6	(2,1,-3,0)
29.21	3.0569	3.6	(1,-3,2,0)
29.22	3.0568	3.6	(3,-2,-1,0)
31.92	2.8040	16.8	(2,0,-2,1)
31.92	2.8040	8.4	(0,2,-2,-1)
31.92	2.8040	8.4	(0,2,-2,1)
31.92	2.8040	16.8	(2,-2,0,1)
33.23	2.6960	19.3	(3,0,-3,0)
33.23	2.6960	19.3	(0,3,-3,0)
33.23	2.6959	19.3	(3,-3,0,0)
37.41	2.4040	39.2	(2,1,-3,1)
37.41	2.4040	78.4	(1,2,-3,1)
37.41	2.4039	78.4	(3,-1,-2,1)
37.41	2.4039	39.2	(1,-3,2,1)
37.41	2.4039	39.1	(3,-2,-1,1)
37.41	2.4039	78.4	(2,-3,1,1)
38.56	2.3349	6.5	(2,2,-4,0)
38.56	2.3347	6.5	(4,-2,-2,0)

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Energy Properties

Formation Energy/atom

-0.51974

eV/atom

Energy/atom

-5.83609

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.0863

eV/atom

Volume/atom

14.00

Å³

c/a Ratio

0.4167

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

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 0.571

Element Family

3d-TM

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9099

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.5651

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.240%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2863

smaller = more stable mixing

VEC

7.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8282

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.662

Family

Ni-based Alloy

Matrix Element

Ni · 0.571

Related Tasks

Related computation task IDs (5)

aaachswp aaadtblu aaaetmxi aaafwvnv aaagakvu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-861597

Reference Citation

The crystal structure and related material properties of Pr2Ni12As7 were obtained from the Materials Project database (MP-ID: mp-861597, 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_Pr2Ni12As7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.33888661
_cell_length_b   9.33886865
_cell_length_c   3.89138094
_cell_angle_alpha   90.00000430
_cell_angle_beta   89.99999949
_cell_angle_gamma   119.99605668
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr2Ni12As7
_chemical_formula_sum   'Pr2 Ni12 As7'
_cell_volume   293.92803007
_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  0.66662376  0.33331073  0.00000015  1.0
  Pr  Pr1  1  -0.00002060  0.00004105  0.49999996  1.0
  Ni  Ni2  1  0.70628338  0.08873547  0.49999994  1.0
  Ni  Ni3  1  0.91112915  0.61750382  0.50000003  1.0
  Ni  Ni4  1  0.38251254  0.29382398  0.49999996  1.0
  Ni  Ni5  1  0.76648764  0.72506309  -0.00000014  1.0
  Ni  Ni6  1  0.27493621  0.04151836  -0.00000021  1.0
  Ni  Ni7  1  0.95839974  0.23332547  -0.00000026  1.0
  Ni  Ni8  1  0.53637788  0.76170063  0.49999995  1.0
  Ni  Ni9  1  0.23843264  0.77468392  0.50000020  1.0
  Ni  Ni10  1  0.22547964  0.46376689  0.49999997  1.0
  Ni  Ni11  1  0.48086013  0.94341817  0.00000013  1.0
  Ni  Ni12  1  0.05652212  0.53724265  0.00000019  1.0
  Ni  Ni13  1  0.46268881  0.51922256  0.00000001  1.0
  As  As14  1  0.33332452  0.66664938  -0.00000010  1.0
  As  As15  1  0.43298390  0.06561480  0.50000015  1.0
  As  As16  1  0.93441363  0.36735484  0.50000012  1.0
  As  As17  1  0.63260644  0.56706169  0.50000019  1.0
  As  As18  1  0.73431507  0.96010477  -0.00000007  1.0
  As  As19  1  0.03984933  0.77418741  0.00000000  1.0
  As  As20  1  0.22579407  0.26567031  -0.00000018  1.0

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