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Na3Pr5(CrN3)4

High-Entropy Materials HEA

MP-ID: mp-3286024 · Space group: Cm (#8)

Basic Information

Formula
Na3Pr5(CrN3)4
MP-ID
mp-3286024
Elements
4
Sites
24
Density
5.3346
g/cm³
Volume
357.84
ų
Cell a
6.0649
Å
Cell b
6.0649
Å
Cell c
11.9971
Å
α Angle
89.50
°
β Angle
90.50
°
γ Angle
125.81
°
Space Group
Cm
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
Stability
Yes
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
7.37 11.9966 31.4 (0,0,1)
14.77 5.9983 19.7 (0,0,2)
16.42 5.3991 27.9 (1,-1,0)
17.95 4.9415 22.0 (1,-1,-1)
18.04 4.9182 10.5 (1,0,0)
18.08 4.9055 2.5 (1,-1,1)
19.48 4.5577 37.6 (1,0,-1)
19.54 4.5435 9.2 (1,0,1)
19.54 4.5435 9.2 (0,1,-1)
22.04 4.0325 1.7 (1,-1,-2)
22.23 3.9989 3.4 (0,0,3)
22.26 3.9935 5.9 (1,-1,2)
23.34 3.8115 25.6 (1,0,-2)
23.44 3.7949 19.4 (1,0,2)
27.63 3.2286 19.8 (1,-1,-3)
27.89 3.1985 41.1 (1,-1,3)
28.71 3.1095 3.4 (1,0,-3)
28.84 3.0960 1.2 (1,0,3)
28.84 3.0960 1.2 (0,1,-3)
29.62 3.0158 3.3 (2,-1,0)
29.79 2.9991 41.0 (0,0,4)
30.51 2.9304 43.8 (2,-1,-1)
30.63 2.9191 69.7 (2,-1,1)
32.41 2.7622 100.0 (1,1,0)
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Energy Properties

Formation Energy/atom
-1.03661
eV/atom
Energy/atom
-14.68456
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-14.6846
eV/atom
Volume/atom
14.91
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
5.7136
μB
Mag. Ordering
FM
Mag. Sites
6
Magnetization/Volume
0.015970
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
N · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.500

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2319
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.2422
J/mol·K
Ω Parameter
0.1226
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
41.013%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9159
smaller = more stable mixing
VEC
4.250
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-57.890
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8886
SS Former
0
Phase Tendency
AM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3286024
Reference Citation

The crystal structure and related material properties of Na3Pr5(CrN3)4 were obtained from the Materials Project database (MP-ID: mp-3286024, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Na3Pr5(CrN3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.06484656
_cell_length_b   6.06484556
_cell_length_c   11.99713464
_cell_angle_alpha   89.50197425
_cell_angle_beta   90.49802662
_cell_angle_gamma   125.81252284
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na3Pr5(CrN3)4
_chemical_formula_sum   'Na3 Pr5 Cr4 N12'
_cell_volume   357.83510887
_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
  Na  Na0  1  0.54647634  0.45352366  0.62753055  1.0
  Na  Na1  1  0.45012779  0.54987221  0.36279121  1.0
  Na  Na2  1  0.95244066  0.04755934  0.14574214  1.0
  Pr  Pr3  1  0.04869743  0.95130257  0.86478857  1.0
  Pr  Pr4  1  0.85503164  0.14496836  0.58274849  1.0
  Pr  Pr5  1  0.14434970  0.85565030  0.41365341  1.0
  Pr  Pr6  1  0.64512333  0.35487667  0.08657212  1.0
  Pr  Pr7  1  0.35630772  0.64369228  0.91874802  1.0
  Cr  Cr8  1  0.73293660  0.26706340  0.83864007  1.0
  Cr  Cr9  1  0.26867422  0.73132578  0.16217871  1.0
  Cr  Cr10  1  0.76730557  0.23269443  0.33676798  1.0
  Cr  Cr11  1  0.23494768  0.76505232  0.66233132  1.0
  N  N12  1  0.84542854  0.15457146  0.95219940  1.0
  N  N13  1  0.16601070  0.83398930  0.03870206  1.0
  N  N14  1  0.67058951  0.32941049  0.45184393  1.0
  N  N15  1  0.32584270  0.67415730  0.54280966  1.0
  N  N16  1  0.57226641  0.42773359  0.88301297  1.0
  N  N17  1  0.42250925  0.57749075  0.12250195  1.0
  N  N18  1  0.92086975  0.07913025  0.38029492  1.0
  N  N19  1  0.07347875  0.92652125  0.62852655  1.0
  N  N20  1  0.52299887  0.97583121  0.74968544  1.0
  N  N21  1  0.97684192  0.52342387  0.24912404  1.0
  N  N22  1  0.47657613  0.02315808  0.24912404  1.0
  N  N23  1  0.02416879  0.47700113  0.74968544  1.0
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