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Ba2CrNi3P4

High-Entropy Materials HEA

MP-ID: mp-3344196 · Space group: C222 (#21)

Basic Information

Formula
Ba2CrNi3P4
MP-ID
mp-3344196
Elements
4
Sites
10
Density
5.5920
g/cm³
Volume
186.07
ų
Cell a
5.4752
Å
Cell b
6.8016
Å
Cell c
5.4546
Å
α Angle
66.35
°
β Angle
90.01
°
γ Angle
90.00
°
Space Group
C222
Point Group
222
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic 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
14.22 6.2306 6.7 (0,1,0)
24.11 3.6912 30.8 (1,0,-1)
24.11 3.6911 30.8 (1,-1,-1)
24.11 3.6908 30.8 (1,1,1)
24.12 3.6904 30.8 (1,0,1)
28.66 3.1153 100.0 (0,2,0)
31.62 2.8294 62.0 (1,1,-1)
31.62 2.8294 62.1 (1,2,1)
31.62 2.8293 62.0 (1,-2,-1)
31.63 2.8289 62.0 (1,-1,1)
32.71 2.7376 6.9 (2,0,0)
32.84 2.7273 6.9 (0,1,2)
35.83 2.5065 63.7 (2,1,0)
35.83 2.5062 63.6 (2,-1,0)
35.94 2.4985 63.3 (0,2,2)
35.95 2.4983 63.4 (0,0,2)
43.19 2.0945 9.4 (1,3,1)
43.19 2.0945 9.5 (1,2,-1)
43.19 2.0945 9.4 (1,-3,-1)
43.20 2.0942 9.4 (1,-2,1)
43.58 2.0769 2.8 (0,3,0)
47.03 1.9323 53.3 (2,-1,-2)
47.04 1.9320 53.3 (2,1,2)
53.45 1.7144 3.6 (3,0,-1)
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Energy Properties

Formation Energy/atom
-0.84889
eV/atom
Energy/atom
-14.85148
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-14.8515
eV/atom
Volume/atom
18.61
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0007
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

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

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2799
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.6407
J/mol·K
Ω Parameter
0.7704
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
28.896%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4817
smaller = more stable mixing
VEC
6.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-14.687
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9232
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3344196
Reference Citation

The crystal structure and related material properties of Ba2CrNi3P4 were obtained from the Materials Project database (MP-ID: mp-3344196, 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_Ba2CrNi3P4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.47520579
_cell_length_b   6.80160737
_cell_length_c   5.45456232
_cell_angle_alpha   66.35435127
_cell_angle_beta   90.00973618
_cell_angle_gamma   89.99655870
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2CrNi3P4
_chemical_formula_sum   'Ba2 Cr1 Ni3 P4'
_cell_volume   186.07498246
_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
  Ba  Ba0  1  0.99250648  0.00003512  0.99994759  1.0
  Ba  Ba1  1  0.50693018  0.00003152  0.49993528  1.0
  Cr  Cr2  1  0.25011861  0.49989451  0.50014080  1.0
  Ni  Ni3  1  0.24993200  0.49989849  0.00008959  1.0
  Ni  Ni4  1  0.75008349  0.50013811  0.99989665  1.0
  Ni  Ni5  1  0.75002845  0.50000807  0.49999470  1.0
  P  P6  1  0.49559515  0.68360792  0.16133789  1.0
  P  P7  1  0.00462220  0.68344914  0.65478725  1.0
  P  P8  1  0.00448734  0.31650664  0.34521581  1.0
  P  P9  1  0.49569711  0.31642948  0.83865743  1.0
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