LiSiNi2

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-10181 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

LiSiNi2

MP-ID

mp-10181

Elements

Sites

Density

6.1371

g/cm³

Volume

41.24

Å³

Cell a

3.8780

Cell b

3.8780

Cell c

3.8780

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

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 19)

2θ	d (Å)	I	hkl
28.18	3.1664	3.0	(1,0,0)
28.18	3.1664	9.1	(0,1,0)
32.66	2.7422	99.5	(1,1,0)
46.85	1.9390	33.3	(1,-1,0)
46.85	1.9390	66.7	(1,0,-1)
46.85	1.9390	100.0	(0,1,-1)
55.58	1.6536	1.2	(1,-1,-1)
55.58	1.6536	2.7	(1,1,-1)
58.28	1.5832	5.7	(2,0,0)
58.28	1.5832	5.7	(0,2,0)
58.28	1.5832	11.4	(0,0,2)
68.43	1.3711	29.9	(2,2,0)
77.90	1.2263	4.4	(2,-1,1)
77.90	1.2263	8.8	(2,1,-1)
77.90	1.2263	13.2	(1,2,-1)
87.05	1.1195	10.1	(2,-1,-1)
87.05	1.1195	15.2	(3,1,0)
87.05	1.1195	5.1	(1,3,0)
87.05	1.1195	30.3	(1,1,-2)

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Energy Properties

Formation Energy/atom

-0.50482

eV/atom

Energy/atom

-5.22844

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-9.2677

eV/atom

Volume/atom

10.31

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

149.838

GPa

G_VRH

65.605

GPa

Young's Modulus E

171.749

GPa

Poisson Ratio ν

0.309

Pugh Ratio K/G

2.284

Vickers Hardness Est.

5.796

GPa

Ductility

Brittle

Anisotropy

2.581

Lame λ

106.101

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.250

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

2.5810

Homogeneous Poisson ν

0.3090

Debye Temperature

500.0

Sound Velocity

3,656.2

m/s

Homogeneity

0.3090

Related Tasks

Related computation task IDs (5)

aaadmkzl aaadrmqz aaaeimua aaaeuqtf aaafjirm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-10181

Reference Citation

The crystal structure and related material properties of LiSiNi2 were obtained from the Materials Project database (MP-ID: mp-10181, 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_LiSiNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.87799734
_cell_length_b   3.87799693
_cell_length_c   3.87799647
_cell_angle_alpha   60.00000399
_cell_angle_beta   60.00000753
_cell_angle_gamma   60.00001138
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiSiNi2
_chemical_formula_sum   'Li1 Si1 Ni2'
_cell_volume   41.23893629
_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  0.50000000  0.50000000  0.50000000  1.0
  Si  Si1  1  -0.00000000  0.00000000  0.00000000  1.0
  Ni  Ni2  1  0.25000000  0.25000000  0.25000000  1.0
  Ni  Ni3  1  0.75000000  0.75000000  0.75000000  1.0

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