Navigation

HEAS Data Platform · Materials Science Database

Pa4Cr(ReN4)3

High-Entropy Materials HEA

MP-ID: mp-3326853 · Space group: P-1 (#2)

Basic Information

Formula
Pa4Cr(ReN4)3
MP-ID
mp-3326853
Elements
4
Sites
20
Density
11.9941
g/cm³
Volume
235.75
ų
Cell a
5.3497
Å
Cell b
5.7394
Å
Cell c
7.6784
Å
α Angle
89.72
°
β Angle
90.25
°
γ Angle
89.86
°
Space Group
P-1
Point Group
-1
Crystal System
Triclinic
Bravais Lattice
Triclinic P
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
11.52 7.6782 5.1 (0,0,1)
15.44 5.7393 4.2 (0,1,0)
16.57 5.3497 4.3 (1,0,0)
19.26 4.6077 2.5 (0,1,1)
19.35 4.5864 4.6 (0,1,-1)
20.27 4.3802 7.2 (1,0,1)
22.69 3.9183 3.3 (1,1,0)
22.75 3.9083 3.3 (1,-1,0)
23.17 3.8391 8.2 (0,0,2)
25.51 3.4923 6.0 (1,-1,-1)
25.52 3.4902 5.8 (1,1,1)
25.52 3.4900 30.5 (1,1,-1)
25.64 3.4739 30.9 (1,-1,1)
27.90 3.1982 1.3 (0,1,2)
28.02 3.1839 1.7 (0,1,-2)
28.56 3.1256 1.0 (1,0,-2)
28.68 3.1125 1.3 (1,0,2)
31.17 2.8697 70.5 (0,2,0)
32.59 2.7478 100.0 (1,-1,-2)
32.65 2.7423 100.0 (1,1,2)
32.66 2.7421 90.7 (1,1,-2)
32.81 2.7299 90.6 (1,-1,2)
33.28 2.6923 30.6 (0,2,1)
33.39 2.6838 16.0 (0,2,-1)
Get direct link

Energy Properties

Formation Energy/atom
-1.13414
eV/atom
Energy/atom
-30.59785
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-30.5979
eV/atom
Volume/atom
11.79
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
0.3837
μB
Mag. Ordering
FiM
Mag. Sites
3
Magnetization/Volume
0.001630
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
N · 0.600
Element Family
Metalloid-Nonmetal
Solute Fraction
0.400
Interstitial Fraction
0.600

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0627
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.8356
J/mol·K
Ω Parameter
0.5435
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
39.697%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.6813
smaller = more stable mixing
VEC
5.438
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-16.810
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7666
SS Former
0
Phase Tendency
AM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3326853
Reference Citation

The crystal structure and related material properties of Pa4Cr(ReN4)3 were obtained from the Materials Project database (MP-ID: mp-3326853, 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_Pa4Cr(ReN4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.34972830
_cell_length_b   5.73940847
_cell_length_c   7.67834879
_cell_angle_alpha   89.72299181
_cell_angle_beta   90.25395034
_cell_angle_gamma   89.85507111
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pa4Cr(ReN4)3
_chemical_formula_sum   'Pa4 Cr1 Re3 N12'
_cell_volume   235.75230177
_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
  Pa  Pa0  1  0.48413984  0.42073700  0.25777007  1.0
  Pa  Pa1  1  0.01657414  0.92862373  0.25419366  1.0
  Pa  Pa2  1  0.51586016  0.57926300  0.74222993  1.0
  Pa  Pa3  1  0.98342586  0.07137627  0.74580634  1.0
  Cr  Cr4  1  0.50000000  0.00000000  0.50000000  1.0
  Re  Re5  1  0.00000000  0.50000000  0.00000000  1.0
  Re  Re6  1  0.00000000  0.50000000  0.50000000  1.0
  Re  Re7  1  0.50000000  0.00000000  0.00000000  1.0
  N  N8  1  0.68142777  0.30623718  0.55864722  1.0
  N  N9  1  0.31367989  0.70056959  0.05419696  1.0
  N  N10  1  0.18775887  0.19534019  0.05513111  1.0
  N  N11  1  0.37975992  0.95424266  0.74686953  1.0
  N  N12  1  0.88528140  0.54242256  0.25013283  1.0
  N  N13  1  0.31857223  0.69376282  0.44135278  1.0
  N  N14  1  0.81224113  0.80465981  0.94486889  1.0
  N  N15  1  0.68632011  0.29943041  0.94580304  1.0
  N  N16  1  0.81330381  0.80783120  0.56002538  1.0
  N  N17  1  0.11471860  0.45757744  0.74986717  1.0
  N  N18  1  0.18669619  0.19216880  0.43997462  1.0
  N  N19  1  0.62024008  0.04575734  0.25313047  1.0
Get direct link