LiSm(CuP)2

高熵材料 HEA

MP-ID: mp-973019 · Space group: P-3m1 (#164)

Materials Project API

Basic Information

Formula

LiSm(CuP)2

MP-ID

mp-973019

Elements

Sites

Density

6.1889

g/cm³

Volume

92.93

Å³

Cell a

4.0122

Cell b

4.0122

Cell c

6.6657

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
13.28	6.6657	10.4	(0,0,0,1)
25.64	3.4746	3.4	(1,0,-1,0)
25.64	3.4746	1.7	(1,-1,0,0)
28.98	3.0812	100.0	(1,0,-1,1)
37.39	2.4053	76.2	(1,0,-1,2)
40.60	2.2219	16.6	(0,0,0,3)
45.20	2.0061	16.6	(1,1,-2,0)
45.20	2.0061	33.2	(2,-1,-1,0)
47.32	1.9210	3.0	(2,-1,-1,1)
48.64	1.8719	3.8	(1,0,-1,3)
48.64	1.8719	1.9	(1,-1,0,3)
54.59	1.6812	11.2	(2,0,-2,1)
54.59	1.6812	5.6	(2,-2,0,1)
55.11	1.6664	1.1	(0,0,0,4)
60.05	1.5406	18.5	(2,0,-2,2)
61.74	1.5026	7.2	(1,0,-1,4)
61.74	1.5026	3.6	(1,-1,0,4)
62.36	1.4890	8.9	(1,1,-2,3)
62.36	1.4890	17.8	(2,-1,-1,3)
68.57	1.3686	2.1	(2,0,-2,3)
73.50	1.2885	4.5	(2,1,-3,1)
73.50	1.2885	9.0	(3,-1,-2,1)
73.94	1.2819	1.9	(2,-1,-1,4)
76.54	1.2447	6.2	(1,0,-1,5)

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Energy Properties

Formation Energy/atom

-0.79956

eV/atom

Energy/atom

-5.07571

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-5.0757

eV/atom

Volume/atom

15.49

Å³

c/a Ratio

1.6614

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

0.3106

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.375%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4755

smaller = more stable mixing

VEC

6.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-30.543

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9591

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaacdjmj aaadsowy aaafalhh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-973019

Reference Citation

The crystal structure and related material properties of LiSm(CuP)2 were obtained from the Materials Project database (MP-ID: mp-973019, 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_LiSm(CuP)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.01217347
_cell_length_b   4.01217347
_cell_length_c   6.66571300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999131
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiSm(CuP)2
_chemical_formula_sum   'Li1 Sm1 Cu2 P2'
_cell_volume   92.92588049
_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
  Sm  Sm1  1  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu2  1  0.33333300  0.66666700  0.34070900  1.0
  Cu  Cu3  1  0.66666700  0.33333300  0.65929100  1.0
  P  P4  1  0.33333300  0.66666700  0.73264900  1.0
  P  P5  1  0.66666700  0.33333300  0.26735100  1.0

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