CaPr3Ni14

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3294202 · Space group: R3m (#160)

Materials Project API

Basic Information

Formula

CaPr3Ni14

MP-ID

mp-3294202

Elements

Sites

Density

8.2500

g/cm³

Volume

258.54

Å³

Cell a

4.9743

Cell b

4.9743

Cell c

12.4023

α Angle

78.43

β Angle

78.43

γ Angle

60.00

Space Group

R3m

Point Group

Crystal System

Trigonal

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
7.33	12.0652	14.2	(0,0,1)
14.68	6.0326	3.4	(0,0,2)
20.77	4.2777	3.4	(1,1,1)
20.77	4.2777	1.7	(0,1,0)
21.20	4.1908	8.1	(1,1,0)
22.10	4.0218	4.9	(0,0,3)
22.86	3.8896	1.5	(1,1,2)
24.04	3.7020	5.7	(1,1,-1)
28.61	3.1199	11.4	(1,1,-2)
29.62	3.0163	4.6	(0,0,4)
32.30	2.7712	56.7	(1,0,-3)
34.29	2.6150	46.3	(1,1,-3)
36.11	2.4872	71.9	(2,1,1)
40.70	2.2168	5.5	(1,1,-4)
40.70	2.2168	2.8	(0,1,5)
42.02	2.1501	21.0	(2,2,1)
42.02	2.1501	42.0	(2,0,1)
42.25	2.1389	7.6	(2,2,2)
42.25	2.1389	15.3	(2,0,0)
42.75	2.1153	100.0	(2,1,-2)
42.75	2.1153	100.0	(1,-1,3)
43.17	2.0954	3.5	(2,2,0)
43.17	2.0954	1.7	(0,2,2)
43.85	2.0645	8.5	(2,2,3)

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Energy Properties

Formation Energy/atom

-0.21427

eV/atom

Energy/atom

-14.82506

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.8251

eV/atom

Volume/atom

14.36

Å³

c/a Ratio

2.4933

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.9231

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.015170

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 0.778

Element Family

3d-TM

Solute Fraction

0.222

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.6547

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

5.4429

J/mol·K

Ω Parameter

2.5187

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.331%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3388

smaller = more stable mixing

VEC

8.389

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.473

kJ/mol; negative = exothermic mixing

Entropy Norm

0.5959

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.786

Family

Ni-based Alloy

Matrix Element

Ni · 0.778

Related Tasks

Related computation task IDs (1)

aaahflcc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294202

Reference Citation

The crystal structure and related material properties of CaPr3Ni14 were obtained from the Materials Project database (MP-ID: mp-3294202, 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_CaPr3Ni14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.97431403
_cell_length_b   4.97431338
_cell_length_c   12.40233933
_cell_angle_alpha   78.43150162
_cell_angle_beta   78.43150049
_cell_angle_gamma   59.99999427
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaPr3Ni14
_chemical_formula_sum   'Ca1 Pr3 Ni14'
_cell_volume   258.54314212
_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
  Ca  Ca0  1  0.14753330  0.14753330  0.55739811  1.0
  Pr  Pr1  1  0.94891903  0.94891903  0.15324292  1.0
  Pr  Pr2  1  0.05256222  0.05256222  0.84231534  1.0
  Pr  Pr3  1  0.85116823  0.85116823  0.44649531  1.0
  Ni  Ni4  1  0.49949260  0.49949260  0.50152121  1.0
  Ni  Ni5  1  0.72167568  0.72167568  0.83497096  1.0
  Ni  Ni6  1  0.27846575  0.27846575  0.16460274  1.0
  Ni  Ni7  1  0.61226790  0.61226790  0.16319729  1.0
  Ni  Ni8  1  0.38762444  0.38762444  0.83712669  1.0
  Ni  Ni9  1  0.00000093  0.50019021  0.99961964  1.0
  Ni  Ni10  1  0.50019021  0.00000093  0.99961964  1.0
  Ni  Ni11  1  0.50019021  0.50019021  0.99961964  1.0
  Ni  Ni12  1  0.39189341  0.39189341  0.32610145  1.0
  Ni  Ni13  1  0.89011173  0.39189341  0.32610145  1.0
  Ni  Ni14  1  0.39189341  0.89011173  0.32610145  1.0
  Ni  Ni15  1  0.60780930  0.60780930  0.67398805  1.0
  Ni  Ni16  1  0.11039135  0.60780930  0.67398805  1.0
  Ni  Ni17  1  0.60780930  0.11039135  0.67398805  1.0

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