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Li2CuP

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-675589 · Space group: P-3m1 (#164)

Basic Information

Formula
Li2CuP
MP-ID
mp-675589
Elements
3
Sites
8
Density
3.4885
g/cm³
Volume
103.20
ų
Cell a
4.0165
Å
Cell b
4.0165
Å
Cell c
7.3868
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-3m1
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
Trigonal P
Stability
No
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
24.10 3.6934 100.0 (0,0,0,2)
25.61 3.4784 63.1 (1,0,-1,0)
28.36 3.1469 21.3 (1,0,-1,1)
35.45 2.5322 72.6 (1,0,-1,2)
45.11 2.0097 14.4 (1,0,-1,3)
45.15 2.0083 68.5 (2,-1,-1,0)
49.35 1.8467 12.0 (0,0,0,4)
51.82 1.7643 66.5 (2,-1,-1,2)
52.62 1.7392 8.5 (2,0,-2,0)
54.18 1.6929 2.8 (2,0,-2,1)
56.41 1.6311 18.4 (1,0,-1,4)
58.67 1.5735 15.6 (2,0,-2,2)
65.73 1.4206 4.5 (2,0,-2,3)
69.07 1.3598 2.2 (1,0,-1,5)
69.10 1.3593 24.5 (2,-1,-1,4)
71.80 1.3147 6.0 (3,-1,-2,0)
73.11 1.2944 2.4 (3,-1,-2,1)
75.02 1.2661 7.1 (2,0,-2,4)
76.99 1.2386 12.6 (3,-1,-2,2)
77.54 1.2311 4.0 (0,0,0,6)
83.25 1.1606 3.6 (1,0,-1,6)
83.32 1.1597 4.7 (3,-1,-2,3)
83.35 1.1595 10.4 (3,0,-3,0)
86.42 1.1260 1.3 (2,0,-2,5)
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Energy Properties

Formation Energy/atom
-0.62649
eV/atom
Energy/atom
-6.78206
eV/atom
Energy above Hull
0.0197
eV/atom
Uncorrected Energy
-3.8772
eV/atom
Volume/atom
12.90
ų
c/a Ratio
1.8391

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0011
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Li · 0.500
Element Family
Alkali-AlkEarth
Solute Fraction
0.500
Interstitial Fraction
0.250

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0397
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.6442
J/mol·K
Ω Parameter
0.0959
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.051%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5423
smaller = more stable mixing
VEC
4.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-58.221
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.496
Family
Interstitial Alloy
Matrix Element
Li · 0.500

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-675589
Reference Citation

The crystal structure and related material properties of Li2CuP were obtained from the Materials Project database (MP-ID: mp-675589, 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_Li2CuP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.01649997
_cell_length_b   4.01649997
_cell_length_c   7.38675500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999951
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2CuP
_chemical_formula_sum   'Li4 Cu2 P2'
_cell_volume   103.20003981
_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  0.33333300  0.66666700  0.40549800  1.0
  Li  Li1  1  0.33333300  0.66666700  0.09046800  1.0
  Li  Li2  1  0.66666700  0.33333300  0.90953200  1.0
  Li  Li3  1  0.66666700  0.33333300  0.59450200  1.0
  Cu  Cu4  1  0.00000000  0.00000000  0.75538700  1.0
  Cu  Cu5  1  0.00000000  0.00000000  0.24461300  1.0
  P  P6  1  0.33333300  0.66666700  0.74842700  1.0
  P  P7  1  0.66666700  0.33333300  0.25157300  1.0
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