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LiCr3(CoP)4

High-Entropy Materials HEA

MP-ID: mp-3324853 · Space group: Pm (#6)

Basic Information

Formula
LiCr3(CoP)4
MP-ID
mp-3324853
Elements
4
Sites
12
Density
6.3238
g/cm³
Volume
137.22
ų
Cell a
3.5494
Å
Cell b
5.8686
Å
Cell c
6.5874
Å
α Angle
89.87
°
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
13.44 6.5874 24.5 (0,0,1)
15.10 5.8686 20.2 (0,1,0)
20.24 4.3867 29.6 (0,1,1)
20.29 4.3771 33.5 (0,1,-1)
25.09 3.5494 5.8 (1,0,0)
27.07 3.2937 16.8 (0,0,2)
28.57 3.1247 5.7 (1,0,1)
29.41 3.0371 7.8 (1,1,0)
31.11 2.8750 2.0 (0,1,2)
31.17 2.8695 8.0 (0,1,-2)
32.45 2.7593 36.9 (1,1,1)
32.48 2.7569 5.6 (1,1,-1)
33.40 2.6826 2.3 (0,2,1)
33.46 2.6782 2.9 (0,2,-1)
37.24 2.4143 4.3 (1,0,2)
39.86 2.2616 97.0 (1,2,0)
40.37 2.2341 100.0 (1,1,2)
40.42 2.2315 79.7 (1,1,-2)
41.11 2.1958 1.6 (0,0,3)
41.16 2.1934 7.6 (0,2,2)
41.25 2.1885 15.9 (0,2,-2)
42.23 2.1401 65.9 (1,2,1)
42.27 2.1379 67.3 (1,2,-1)
44.00 2.0581 20.3 (0,1,3)
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Energy Properties

Formation Energy/atom
-0.56467
eV/atom
Energy/atom
-11.94400
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-11.9440
eV/atom
Volume/atom
11.43
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
9.2545
μB
Mag. Ordering
FiM
Mag. Sites
7
Magnetization/Volume
0.067450
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Co · 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
0.9508
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
9.411%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3331
smaller = more stable mixing
VEC
6.250
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-14.371
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9277
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3324853
Reference Citation

The crystal structure and related material properties of LiCr3(CoP)4 were obtained from the Materials Project database (MP-ID: mp-3324853, 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_LiCr3(CoP)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.54941229
_cell_length_b   5.86859795
_cell_length_c   6.58740251
_cell_angle_alpha   89.87261883
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCr3(CoP)4
_chemical_formula_sum   'Li1 Cr3 Co4 P4'
_cell_volume   137.21574050
_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
  Li  Li0  1  0.75000000  0.52410186  0.17764690  1.0
  Cr  Cr1  1  0.75000000  0.02569550  0.32684323  1.0
  Cr  Cr2  1  0.25000000  0.47352852  0.82599384  1.0
  Cr  Cr3  1  0.25000000  0.97402236  0.66920836  1.0
  Co  Co4  1  0.75000000  0.65006546  0.56217741  1.0
  Co  Co5  1  0.75000000  0.13857123  0.93583233  1.0
  Co  Co6  1  0.25000000  0.35465928  0.43842082  1.0
  Co  Co7  1  0.25000000  0.86029076  0.06303768  1.0
  P  P8  1  0.75000000  0.27691255  0.62626927  1.0
  P  P9  1  0.75000000  0.76485033  0.88191855  1.0
  P  P10  1  0.25000000  0.72472471  0.37171989  1.0
  P  P11  1  0.25000000  0.23257745  0.12093171  1.0
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