LiTb(CuP)2

高熵材料 HEA

MP-ID: mp-8220 · Space group: P-3m1 (#164)

Materials Project API

Basic Information

Formula

LiTb(CuP)2

MP-ID

mp-8220

Elements

Sites

Density

6.5604

g/cm³

Volume

89.83

Å³

Cell a

3.9641

Cell b

3.9641

Cell c

6.6010

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
13.41	6.6010	15.8	(0,0,0,1)
25.95	3.4330	6.5	(1,0,-1,0)
29.32	3.0458	100.0	(1,0,-1,1)
37.81	2.3793	53.6	(1,0,-1,2)
37.81	2.3793	26.8	(1,-1,0,2)
41.02	2.2003	16.4	(0,0,0,3)
45.78	1.9821	16.5	(1,1,-2,0)
45.78	1.9821	32.9	(2,-1,-1,0)
47.92	1.8983	1.5	(1,1,-2,1)
47.92	1.8983	2.9	(2,-1,-1,1)
49.18	1.8525	5.0	(1,0,-1,3)
55.30	1.6613	11.1	(2,0,-2,1)
55.30	1.6613	5.6	(2,-2,0,1)
55.70	1.6503	1.7	(0,0,0,4)
60.83	1.5229	12.9	(2,0,-2,2)
60.83	1.5229	6.5	(2,-2,0,2)
62.44	1.4873	10.6	(1,0,-1,4)
63.13	1.4727	8.8	(1,1,-2,3)
63.13	1.4727	17.6	(2,-1,-1,3)
69.45	1.3534	1.3	(2,0,-2,3)
74.53	1.2732	4.5	(2,1,-3,1)
74.53	1.2732	9.0	(3,-1,-2,1)
74.87	1.2682	1.5	(1,1,-2,4)
74.87	1.2682	3.0	(2,-1,-1,4)

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Energy Properties

Formation Energy/atom

-0.91280

eV/atom

Energy/atom

-13.13128

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.1313

eV/atom

Volume/atom

14.97

Å³

c/a Ratio

1.6652

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

0.3278

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.333%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4896

smaller = more stable mixing

VEC

7.000

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)

aaacalqm aaadsxwa aaagjehm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-8220

Reference Citation

The crystal structure and related material properties of LiTb(CuP)2 were obtained from the Materials Project database (MP-ID: mp-8220, 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_LiTb(CuP)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.96412768
_cell_length_b   3.96412768
_cell_length_c   6.60098850
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99998803
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTb(CuP)2
_chemical_formula_sum   'Li1 Tb1 Cu2 P2'
_cell_volume   89.83279850
_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
  Tb  Tb1  1  -0.00000000  -0.00000000  0.00000000  1.0
  Cu  Cu2  1  0.33333300  0.66666700  0.66813932  1.0
  Cu  Cu3  1  0.66666700  0.33333300  0.33186068  1.0
  P  P4  1  0.33333300  0.66666700  0.26407748  1.0
  P  P5  1  0.66666700  0.33333300  0.73592252  1.0

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