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TiCr3(FeP)4

High-Entropy Materials HEA

MP-ID: mp-3324856 · Space group: Pm (#6)

Basic Information

Formula
TiCr3(FeP)4
MP-ID
mp-3324856
Elements
4
Sites
12
Density
6.5852
g/cm³
Volume
138.97
ų
Cell a
3.5750
Å
Cell b
5.8771
Å
Cell c
6.6145
Å
α Angle
90.29
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pm
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic 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
20.16 4.4045 11.0 (0,1,-1)
20.26 4.3824 12.1 (0,1,1)
26.96 3.3072 3.7 (0,0,2)
30.96 2.8885 1.3 (0,1,-2)
31.10 2.8760 1.5 (0,1,2)
32.25 2.7757 13.9 (1,1,-1)
32.32 2.7702 11.3 (1,1,1)
39.71 2.2701 77.1 (1,2,0)
40.14 2.2468 99.8 (1,1,-2)
40.24 2.2409 100.0 (1,1,2)
40.98 2.2022 15.8 (0,2,-2)
41.20 2.1912 16.2 (0,2,2)
42.03 2.1497 84.4 (1,2,-1)
42.14 2.1446 85.4 (1,2,1)
43.78 2.0678 28.4 (0,1,-3)
43.93 2.0609 27.6 (0,1,3)
48.39 1.8810 36.8 (0,3,-1)
48.51 1.8766 81.0 (1,0,3)
48.53 1.8758 36.3 (0,3,1)
48.55 1.8750 9.8 (1,2,-2)
48.74 1.8682 12.6 (1,2,2)
51.02 1.7899 19.5 (1,1,-3)
51.10 1.7875 91.7 (2,0,0)
51.16 1.7855 18.5 (1,1,3)
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Energy Properties

Formation Energy/atom
-0.53833
eV/atom
Energy/atom
-13.18996
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-13.1900
eV/atom
Volume/atom
11.58
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
6.4195
μB
Mag. Ordering
FiM
Mag. Sites
8
Magnetization/Volume
0.046190
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Fe · 0.333
Element Family
3d-TM
Solute Fraction
0.667
Interstitial Fraction
0.333

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2861
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.6923
J/mol·K
Ω Parameter
0.6330
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
8.670%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2336
smaller = more stable mixing
VEC
6.167
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-23.920
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9277
SS Former
0
Phase Tendency
AM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3324856
Reference Citation

The crystal structure and related material properties of TiCr3(FeP)4 were obtained from the Materials Project database (MP-ID: mp-3324856, 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_TiCr3(FeP)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.57499463
_cell_length_b   5.87713366
_cell_length_c   6.61449126
_cell_angle_alpha   90.29010217
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCr3(FeP)4
_chemical_formula_sum   'Ti1 Cr3 Fe4 P4'
_cell_volume   138.97345079
_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
  Ti  Ti0  1  0.75000000  0.98082530  0.17788340  1.0
  Cr  Cr1  1  0.25000000  0.02375761  0.82259920  1.0
  Cr  Cr2  1  0.75000000  0.47690676  0.32551266  1.0
  Cr  Cr3  1  0.25000000  0.52045246  0.67594076  1.0
  Fe  Fe4  1  0.25000000  0.64651546  0.06075835  1.0
  Fe  Fe5  1  0.75000000  0.35689838  0.93576188  1.0
  Fe  Fe6  1  0.25000000  0.14617958  0.43859303  1.0
  Fe  Fe7  1  0.75000000  0.85236390  0.56287242  1.0
  P  P8  1  0.25000000  0.27804879  0.12181071  1.0
  P  P9  1  0.75000000  0.72507055  0.87319948  1.0
  P  P10  1  0.25000000  0.77122472  0.38081186  1.0
  P  P11  1  0.75000000  0.22175648  0.62425624  1.0
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