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Er5Cr3(Ni4P3)4

High-Entropy Materials HEA

MP-ID: mp-3324127 · Space group: P-62m (#189)

Basic Information

Formula
Er5Cr3(Ni4P3)4
MP-ID
mp-3324127
Elements
4
Sites
36
Density
8.2101
g/cm³
Volume
465.81
ų
Cell a
12.0445
Å
Cell b
12.0445
Å
Cell c
3.7077
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-62m
Point Group
-6m2
Crystal System
Hexagonal
Bravais Lattice
Hexagonal P
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
8.48 10.4308 4.6 (1,0,-1,0)
14.71 6.0222 6.8 (2,-1,-1,0)
17.00 5.2154 6.7 (2,0,-2,0)
22.55 3.9425 9.6 (3,-1,-2,0)
25.50 3.4935 8.6 (1,0,-1,1)
25.50 3.4935 4.3 (0,1,-1,1)
25.62 3.4769 1.7 (3,0,-3,0)
28.27 3.1573 14.7 (2,-1,-1,1)
29.56 3.0219 1.5 (2,0,-2,1)
29.67 3.0111 6.1 (4,-2,-2,0)
29.67 3.0111 12.2 (2,2,-4,0)
30.91 2.8930 11.3 (4,-1,-3,0)
33.17 2.7009 10.8 (3,-1,-2,1)
35.39 2.5362 13.1 (3,0,-3,1)
35.39 2.5362 6.6 (0,3,-3,1)
37.59 2.3930 3.8 (5,-2,-3,0)
37.59 2.3930 7.5 (3,2,-5,0)
38.52 2.3374 50.0 (4,-2,-2,1)
38.52 2.3374 100.0 (2,2,-4,1)
39.51 2.2808 37.4 (4,-1,-3,1)
39.59 2.2762 32.7 (5,-1,-4,0)
42.38 2.1330 6.7 (4,0,-4,1)
43.37 2.0862 9.6 (5,0,-5,0)
45.09 2.0106 3.3 (5,-2,-3,1)
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Energy Properties

Formation Energy/atom
-0.95001
eV/atom
Energy/atom
-15.24389
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-15.2439
eV/atom
Volume/atom
12.94
ų
c/a Ratio
0.3078

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
7.8575
μB
Mag. Ordering
FiM
Mag. Sites
6
Magnetization/Volume
0.016870
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ni · 0.444
Element Family
3d-TM
Solute Fraction
0.556
Interstitial Fraction
0.333

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2079
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.0422
J/mol·K
Ω Parameter
0.7114
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
16.176%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3054
smaller = more stable mixing
VEC
8.278
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-18.431
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8713
SS Former
0
Phase Tendency
AM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3324127
Reference Citation

The crystal structure and related material properties of Er5Cr3(Ni4P3)4 were obtained from the Materials Project database (MP-ID: mp-3324127, 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_Er5Cr3(Ni4P3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.04447879
_cell_length_b   12.04447781
_cell_length_c   3.70766101
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000268
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er5Cr3(Ni4P3)4
_chemical_formula_sum   'Er5 Cr3 Ni16 P12'
_cell_volume   465.80766097
_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
  Er  Er0  1  0.66666700  0.33333300  0.00000000  1.0
  Er  Er1  1  0.33333300  0.66666700  0.00000000  1.0
  Er  Er2  1  0.81495956  0.81495956  0.50000000  1.0
  Er  Er3  1  0.18504044  0.00000000  0.50000000  1.0
  Er  Er4  1  0.00000000  0.18504044  0.50000000  1.0
  Cr  Cr5  1  0.44273932  0.44273932  0.00000000  1.0
  Cr  Cr6  1  0.55726068  0.00000000  0.00000000  1.0
  Cr  Cr7  1  0.00000000  0.55726068  0.00000000  1.0
  Ni  Ni8  1  0.87424240  0.35902305  0.50000000  1.0
  Ni  Ni9  1  0.64097695  0.51521835  0.50000000  1.0
  Ni  Ni10  1  0.48478165  0.12575760  0.50000000  1.0
  Ni  Ni11  1  0.35902305  0.87424240  0.50000000  1.0
  Ni  Ni12  1  0.51521835  0.64097695  0.50000000  1.0
  Ni  Ni13  1  0.12575760  0.48478165  0.50000000  1.0
  Ni  Ni14  1  0.80566210  0.18381861  0.00000000  1.0
  Ni  Ni15  1  0.81618139  0.62184249  0.00000000  1.0
  Ni  Ni16  1  0.37815751  0.19433790  0.00000000  1.0
  Ni  Ni17  1  0.18381861  0.80566210  0.00000000  1.0
  Ni  Ni18  1  0.62184249  0.81618139  0.00000000  1.0
  Ni  Ni19  1  0.19433790  0.37815751  0.00000000  1.0
  Ni  Ni20  1  0.28139447  0.28139447  0.50000000  1.0
  Ni  Ni21  1  0.71860553  0.00000000  0.50000000  1.0
  Ni  Ni22  1  0.00000000  0.71860553  0.50000000  1.0
  Ni  Ni23  1  0.00000000  0.00000000  0.00000000  1.0
  P  P24  1  0.68719392  0.16556829  0.50000000  1.0
  P  P25  1  0.83443171  0.52162564  0.50000000  1.0
  P  P26  1  0.47837436  0.31280608  0.50000000  1.0
  P  P27  1  0.16556829  0.68719392  0.50000000  1.0
  P  P28  1  0.52162564  0.83443171  0.50000000  1.0
  P  P29  1  0.31280608  0.47837436  0.50000000  1.0
  P  P30  1  0.17834322  0.17834322  0.00000000  1.0
  P  P31  1  0.82165678  0.00000000  0.00000000  1.0
  P  P32  1  0.00000000  0.82165678  0.00000000  1.0
  P  P33  1  0.63742344  0.63742344  0.00000000  1.0
  P  P34  1  0.36257656  0.00000000  0.00000000  1.0
  P  P35  1  0.00000000  0.36257656  0.00000000  1.0
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