LiY(CuP)2

高熵材料 HEA

MP-ID: mp-1018791 · Space group: P-3m1 (#164)

Materials Project API

Basic Information

Formula

LiY(CuP)2

MP-ID

mp-1018791

Elements

Sites

Density

5.2512

g/cm³

Volume

90.09

Å³

Cell a

3.9795

Cell b

3.9795

Cell c

6.5686

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
13.48	6.5686	1.1	(0,0,0,1)
27.15	3.2843	1.7	(0,0,0,2)
29.26	3.0518	100.0	(1,0,-1,1)
37.84	2.3776	66.5	(1,0,-1,2)
37.84	2.3776	33.3	(1,-1,0,2)
41.23	2.1895	20.8	(0,0,0,3)
45.59	1.9898	71.0	(2,-1,-1,0)
49.31	1.8481	2.9	(1,0,-1,3)
53.87	1.7018	1.1	(2,-1,-1,2)
55.10	1.6668	16.0	(2,0,-2,1)
56.00	1.6422	1.2	(0,0,0,4)
60.69	1.5259	23.4	(2,0,-2,2)
62.67	1.4825	10.9	(1,0,-1,4)
63.14	1.4725	32.9	(2,-1,-1,3)
69.41	1.3541	1.1	(2,0,-2,3)
74.22	1.2777	8.3	(3,-1,-2,1)
74.22	1.2777	4.1	(3,-2,-1,1)
74.99	1.2665	3.0	(2,-1,-1,4)
77.81	1.2276	12.5	(1,0,-1,5)
79.09	1.2108	7.0	(2,1,-3,2)
79.09	1.2108	13.9	(3,-1,-2,2)
80.86	1.1888	4.9	(2,0,-2,4)
84.30	1.1488	7.3	(3,0,-3,0)
84.30	1.1488	3.7	(3,-3,0,0)

Get direct link

Energy Properties

Formation Energy/atom

-0.79188

eV/atom

Energy/atom

-5.36645

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-5.3665

eV/atom

Volume/atom

15.01

Å³

c/a Ratio

1.6506

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

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

0.1885

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.344%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4661

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-54.777

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9591

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaacgaah aaadssxa aaafantn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1018791

Reference Citation

The crystal structure and related material properties of LiY(CuP)2 were obtained from the Materials Project database (MP-ID: mp-1018791, 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

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_LiY(CuP)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.97950575
_cell_length_b   3.97950575
_cell_length_c   6.56860300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999582
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiY(CuP)2
_chemical_formula_sum   'Li1 Y1 Cu2 P2'
_cell_volume   90.08696109
_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
  Y  Y1  1  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu2  1  0.66666700  0.33333300  0.66836200  1.0
  Cu  Cu3  1  0.33333300  0.66666700  0.33163800  1.0
  P  P4  1  0.66666700  0.33333300  0.26194500  1.0
  P  P5  1  0.33333300  0.66666700  0.73805500  1.0

Get direct link