Li2Co5P6Rh5
High-Entropy Materials HEAMP-ID: mp-3292740 · Space group: Pmc2_1 (#26)
Basic Information
Formula
Li2Co5P6Rh5
MP-ID
mp-3292740
Elements
4
Sites
36
Density
7.4796
g/cm³
Volume
447.98
ų
Cell a
3.6256
Å
Cell b
10.3996
Å
Cell c
11.8810
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pmc2_1
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oP
Stability
Yes
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 8.50 | 10.3996 | 2.1 | (0,1,0) |
| 14.91 | 5.9405 | 61.1 | (0,0,2) |
| 17.05 | 5.1998 | 11.2 | (0,2,0) |
| 17.19 | 5.1583 | 4.7 | (0,1,2) |
| 18.63 | 4.7636 | 23.7 | (0,2,1) |
| 22.73 | 3.9127 | 3.7 | (0,2,2) |
| 24.05 | 3.7011 | 9.1 | (0,1,3) |
| 26.03 | 3.4235 | 2.1 | (1,1,0) |
| 27.11 | 3.2897 | 6.3 | (1,1,1) |
| 28.33 | 3.1506 | 3.0 | (0,2,3) |
| 29.84 | 2.9941 | 5.8 | (0,3,2) |
| 30.09 | 2.9703 | 6.1 | (0,0,4) |
| 30.13 | 2.9662 | 7.7 | (1,1,2) |
| 31.00 | 2.8850 | 21.9 | (1,2,1) |
| 31.32 | 2.8561 | 1.2 | (0,1,4) |
| 33.70 | 2.6594 | 5.8 | (1,2,2) |
| 34.38 | 2.6084 | 1.2 | (0,3,3) |
| 34.78 | 2.5791 | 2.2 | (0,2,4) |
| 35.84 | 2.5056 | 2.8 | (1,3,0) |
| 37.83 | 2.3782 | 11.8 | (1,2,3) |
| 38.88 | 2.3165 | 1.6 | (0,1,5) |
| 39.02 | 2.3086 | 100.0 | (1,3,2) |
| 39.21 | 2.2977 | 42.2 | (1,0,4) |
| 40.19 | 2.2436 | 10.0 | (1,1,4) |
Energy Properties
Formation Energy/atom
-0.70860
eV/atom
Energy/atom
-14.35517
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-14.3552
eV/atom
Volume/atom
12.44
ų
c/a Ratio
3.2770
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
2.6240
μB
Mag. Ordering
FM
Mag. Sites
8
Magnetization/Volume
0.005860
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
P · 0.333
Element Family
Metalloid-Nonmetal
Solute Fraction
0.667
Interstitial Fraction
0.333
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3220
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.9909
J/mol·K
Ω Parameter
0.5828
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
10.638%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3916
smaller = more stable mixing
VEC
6.778
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-23.926
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9536
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3292740
Reference Citation
The crystal structure and related material properties of Li2Co5P6Rh5 were obtained from the Materials Project database (MP-ID: mp-3292740, 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
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_Li2Co5P6Rh5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.62562957
_cell_length_b 10.39963559
_cell_length_c 11.88100589
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Co5P6Rh5
_chemical_formula_sum 'Li4 Co10 P12 Rh10'
_cell_volume 447.97601571
_cell_formula_units_Z 2
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 0.25000000 0.58379699 0.71091805 1.0
Li Li1 1 0.25000000 0.91620301 0.21091805 1.0
Li Li2 1 0.75000000 0.42166954 0.28918047 1.0
Li Li3 1 0.75000000 0.07833046 0.78918047 1.0
Co Co4 1 0.75000000 0.77471890 0.82165645 1.0
Co Co5 1 0.75000000 0.72528110 0.32165645 1.0
Co Co6 1 0.25000000 0.87434711 0.69861285 1.0
Co Co7 1 0.25000000 0.62565289 0.19861285 1.0
Co Co8 1 0.75000000 0.11211786 0.30142580 1.0
Co Co9 1 0.75000000 0.38788214 0.80142580 1.0
Co Co10 1 0.25000000 0.46566528 0.93244809 1.0
Co Co11 1 0.25000000 0.03433472 0.43244809 1.0
Co Co12 1 0.75000000 0.54298290 0.06799054 1.0
Co Co13 1 0.75000000 0.95701710 0.56799054 1.0
P P14 1 0.25000000 0.43608322 0.11548983 1.0
P P15 1 0.25000000 0.06391678 0.61548983 1.0
P P16 1 0.75000000 0.57740812 0.88324800 1.0
P P17 1 0.75000000 0.92259188 0.38324800 1.0
P P18 1 0.25000000 0.27100149 0.87010017 1.0
P P19 1 0.25000000 0.22899851 0.37010017 1.0
P P20 1 0.75000000 0.73469502 0.13992643 1.0
P P21 1 0.75000000 0.76530498 0.63992643 1.0
P P22 1 0.25000000 0.60262977 0.37873245 1.0
P P23 1 0.25000000 0.89737023 0.87873245 1.0
P P24 1 0.75000000 0.40324112 0.61796024 1.0
P P25 1 0.75000000 0.09675888 0.11796024 1.0
Rh Rh26 1 0.25000000 0.71081788 0.98326776 1.0
Rh Rh27 1 0.25000000 0.78918212 0.48326776 1.0
Rh Rh28 1 0.75000000 0.28936339 0.00936937 1.0
Rh Rh29 1 0.75000000 0.21063661 0.50936937 1.0
Rh Rh30 1 0.25000000 0.40993246 0.48016260 1.0
Rh Rh31 1 0.25000000 0.09006754 0.98016260 1.0
Rh Rh32 1 0.75000000 0.59504618 0.51806278 1.0
Rh Rh33 1 0.75000000 0.90495382 0.01806278 1.0
Rh Rh34 1 0.25000000 0.23202124 0.18144712 1.0
Rh Rh35 1 0.25000000 0.26797876 0.68144712 1.0
