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Zr2Cr9FeP6

High-Entropy Materials HEA

MP-ID: mp-3314607 · Space group: Pm (#6)

Basic Information

Formula
Zr2Cr9FeP6
MP-ID
mp-3314607
Elements
4
Sites
18
Density
6.2641
g/cm³
Volume
236.49
ų
Cell a
9.4294
Å
Cell b
3.6241
Å
Cell c
7.0348
Å
α Angle
90.00
°
β Angle
100.35
°
γ Angle
90.00
°
Space Group
Pm
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic P
Stability
No
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
12.79 6.9204 1.2 (0,0,1)
17.31 5.1232 1.7 (1,0,1)
19.14 4.6380 1.9 (2,0,0)
21.06 4.2192 1.3 (2,0,-1)
25.75 3.4602 1.5 (0,0,2)
25.81 3.4514 1.5 (1,0,-2)
26.40 3.3756 4.2 (1,1,0)
27.79 3.2105 7.1 (0,1,1)
28.66 3.1152 5.0 (1,1,-1)
28.88 3.0920 3.2 (3,0,0)
29.12 3.0666 3.5 (1,0,2)
29.30 3.0483 3.5 (2,0,-2)
33.81 2.6512 8.8 (3,0,1)
35.03 2.5616 12.2 (2,0,2)
35.28 2.5438 13.6 (3,0,-2)
35.30 2.5425 7.6 (2,1,1)
35.88 2.5027 7.4 (0,1,2)
35.93 2.4993 5.1 (1,1,-2)
38.26 2.3522 61.8 (3,1,0)
38.45 2.3410 91.7 (1,1,2)
38.60 2.3328 100.0 (2,1,-2)
38.67 2.3285 13.3 (4,0,-1)
38.71 2.3261 16.0 (3,1,-1)
38.83 2.3190 16.0 (4,0,0)
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Energy Properties

Formation Energy/atom
-0.52718
eV/atom
Energy/atom
-14.39305
eV/atom
Energy above Hull
0.0472
eV/atom
Uncorrected Energy
-14.3931
eV/atom
Volume/atom
13.14
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
13.3647
μB
Mag. Ordering
FM
Mag. Sites
10
Magnetization/Volume
0.056510
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cr · 0.500
Element Family
3d-TM
Solute Fraction
0.500
Interstitial Fraction
0.333

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1175
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.2908
J/mol·K
Ω Parameter
1.0422
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.701%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2916
smaller = more stable mixing
VEC
5.556
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-13.665
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8061
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3314607
Reference Citation

The crystal structure and related material properties of Zr2Cr9FeP6 were obtained from the Materials Project database (MP-ID: mp-3314607, 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_Zr2Cr9FeP6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.42940056
_cell_length_b   3.62405573
_cell_length_c   7.03481615
_cell_angle_alpha   90.00000000
_cell_angle_beta   100.34940396
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2Cr9FeP6
_chemical_formula_sum   'Zr2 Cr9 Fe1 P6'
_cell_volume   236.48730961
_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
  Zr  Zr0  1  0.78262688  0.74999900  0.18701801  1.0
  Zr  Zr1  1  0.21734032  0.25000000  0.81535865  1.0
  Cr  Cr2  1  0.50703489  0.25000000  0.12763448  1.0
  Cr  Cr3  1  0.27124243  0.25000000  0.30868371  1.0
  Cr  Cr4  1  0.50433103  0.74999900  0.37561812  1.0
  Cr  Cr5  1  0.08114330  0.74999900  0.46270320  1.0
  Cr  Cr6  1  0.92163850  0.25000000  0.53721445  1.0
  Cr  Cr7  1  0.49087200  0.25000000  0.62141835  1.0
  Cr  Cr8  1  0.72650463  0.74999900  0.68712885  1.0
  Cr  Cr9  1  0.49373162  0.74999900  0.87579635  1.0
  Cr  Cr10  1  0.91289865  0.25000000  0.91502984  1.0
  Fe  Fe11  1  0.08981843  0.74999900  0.08858129  1.0
  P  P12  1  0.32823563  0.74999900  0.09457751  1.0
  P  P13  1  0.01166423  0.25000000  0.23516707  1.0
  P  P14  1  0.67405063  0.25000000  0.42857828  1.0
  P  P15  1  0.32746382  0.74999900  0.57516838  1.0
  P  P16  1  0.99066255  0.74999900  0.76026248  1.0
  P  P17  1  0.66874245  0.25000000  0.90406797  1.0
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