LiCe(CuP)2

高熵材料 HEA

MP-ID: mp-1018784 · Space group: P-3m1 (#164)

Materials Project API

Basic Information

Formula

LiCe(CuP)2

MP-ID

mp-1018784

Elements

Sites

Density

5.9352

g/cm³

Volume

94.03

Å³

Cell a

4.0139

Cell b

4.0139

Cell c

6.7393

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-3m1

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
13.14	6.7393	10.6	(0,0,0,1)
25.63	3.4761	4.7	(1,0,-1,0)
28.90	3.0894	42.2	(1,-1,0,1)
28.90	3.0894	84.5	(1,0,-1,1)
37.16	2.4195	100.0	(1,0,-1,2)
40.14	2.2464	22.6	(0,0,0,3)
45.18	2.0070	43.8	(2,-1,-1,0)
45.18	2.0070	21.9	(1,1,-2,0)
47.26	1.9235	2.0	(2,-1,-1,1)
48.23	1.8867	6.4	(1,0,-1,3)
54.46	1.6848	1.4	(0,0,0,4)
54.52	1.6830	7.0	(2,-2,0,1)
54.52	1.6830	14.0	(2,0,-2,1)
59.88	1.5447	8.0	(2,-2,0,2)
59.88	1.5447	15.9	(2,0,-2,2)
61.13	1.5161	13.8	(1,0,-1,4)
62.01	1.4967	23.9	(2,-1,-1,3)
62.01	1.4967	11.9	(1,1,-2,3)
68.22	1.3747	1.6	(2,0,-2,3)
73.37	1.2904	2.4	(2,-1,-1,4)
73.37	1.2904	1.2	(1,1,-2,4)
73.43	1.2896	5.6	(3,-2,-1,1)
73.43	1.2896	5.6	(3,-1,-2,1)
73.43	1.2896	5.6	(2,1,-3,1)

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Energy Properties

Formation Energy/atom

-0.77836

eV/atom

Energy/atom

-5.25757

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-5.2576

eV/atom

Volume/atom

15.67

Å³

c/a Ratio

1.6790

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.9154

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.009730

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cu · 0.333

Element Family

3d-TM

Solute Fraction

0.667

Interstitial Fraction

0.333

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3297

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0548

J/mol·K

Ω Parameter

0.1621

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.375%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4854

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-55.364

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9591

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaacgaad aaadsvlh aaafaacm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1018784

Reference Citation

The crystal structure and related material properties of LiCe(CuP)2 were obtained from the Materials Project database (MP-ID: mp-1018784, 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_LiCe(CuP)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.01390501
_cell_length_b   4.01390501
_cell_length_c   6.73929900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001667
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCe(CuP)2
_chemical_formula_sum   'Li1 Ce1 Cu2 P2'
_cell_volume   94.03282099
_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  0.00000000  0.00000000  0.50000000  1.0
  Ce  Ce1  1  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu2  1  0.66666700  0.33333300  0.66060100  1.0
  Cu  Cu3  1  0.33333300  0.66666700  0.33939900  1.0
  P  P4  1  0.66666700  0.33333300  0.26884400  1.0
  P  P5  1  0.33333300  0.66666700  0.73115600  1.0

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