Li(MoSe)3

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1103933 · Space group: P6_3/m (#176)

Materials Project API

Basic Information

Formula

Li(MoSe)3

MP-ID

mp-1103933

Elements

Sites

Density

5.5789

g/cm³

Volume

316.48

Å³

Cell a

8.9853

Cell b

8.9853

Cell c

4.5264

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/m

Point Group

6/m

Crystal System

Hexagonal

Bravais Lattice

Stability

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
11.37	7.7815	100.0	(1,0,-1,0)
19.76	4.4927	1.1	(1,1,-2,0)
19.76	4.4927	2.1	(2,-1,-1,0)
22.73	3.9126	2.1	(1,0,-1,1)
27.98	3.1887	7.8	(2,-1,-1,1)
30.39	2.9411	11.2	(3,-1,-2,0)
36.43	2.4662	23.8	(3,-1,-2,1)
39.83	2.2632	13.3	(0,0,0,2)
40.07	2.2505	4.5	(3,0,-3,1)
40.14	2.2463	5.1	(4,-2,-2,0)
41.56	2.1732	8.1	(1,0,-1,2)
41.86	2.1582	6.4	(4,-1,-3,0)
45.06	2.0122	22.8	(4,-2,-2,1)
46.62	1.9481	24.7	(4,-1,-3,1)
50.91	1.7936	5.1	(3,-1,-2,2)
55.32	1.6607	4.1	(5,-2,-3,1)
57.83	1.5943	3.4	(4,-2,-2,2)
59.15	1.5619	4.5	(4,-1,-3,2)
63.23	1.4706	1.1	(6,-2,-4,0)
66.95	1.3976	6.7	(6,-1,-5,0)
70.10	1.3425	3.3	(3,-1,-2,3)
75.98	1.2525	4.8	(4,-2,-2,3)
76.44	1.2460	2.2	(7,-2,-5,0)
77.13	1.2366	5.5	(4,-1,-3,3)

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Energy Properties

Formation Energy/atom

-0.69618

eV/atom

Energy/atom

-18.34437

eV/atom

Energy above Hull

0.0436

eV/atom

Uncorrected Energy

-7.0061

eV/atom

Volume/atom

22.61

Å³

c/a Ratio

0.5038

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0005

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

Mo · 0.429

Element Family

4d-TM

Solute Fraction

0.571

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0042

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.3493

J/mol·K

Ω Parameter

3.3067

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.830%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5139

smaller = more stable mixing

VEC

4.429

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.832

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9141

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaadbhjm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1103933

Reference Citation

The crystal structure and related material properties of Li(MoSe)3 were obtained from the Materials Project database (MP-ID: mp-1103933, 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…

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Raw CIF Data

# generated using pymatgen
data_Li(MoSe)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.98532190
_cell_length_b   8.98532190
_cell_length_c   4.52641300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999928
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li(MoSe)3
_chemical_formula_sum   'Li2 Mo6 Se6'
_cell_volume   316.48424358
_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  0.75000000  1.0
  Li  Li1  1  0.66666700  0.33333300  0.25000000  1.0
  Mo  Mo2  1  0.96779800  0.81483900  0.75000000  1.0
  Mo  Mo3  1  0.84704100  0.03220200  0.75000000  1.0
  Mo  Mo4  1  0.18516100  0.15295900  0.75000000  1.0
  Mo  Mo5  1  0.03220200  0.18516100  0.25000000  1.0
  Mo  Mo6  1  0.15295900  0.96779800  0.25000000  1.0
  Mo  Mo7  1  0.81483900  0.84704100  0.25000000  1.0
  Se  Se8  1  0.30313500  0.93726200  0.75000000  1.0
  Se  Se9  1  0.63412700  0.69686500  0.75000000  1.0
  Se  Se10  1  0.06273800  0.36587300  0.75000000  1.0
  Se  Se11  1  0.69686500  0.06273800  0.25000000  1.0
  Se  Se12  1  0.36587300  0.30313500  0.25000000  1.0
  Se  Se13  1  0.93726200  0.63412700  0.25000000  1.0

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