LuSi2

Traditional Materials TRA

MP-ID: mp-1103 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

LuSi2

MP-ID

mp-1103

Elements

Sites

Density

6.9813

g/cm³

Volume

54.98

Å³

Cell a

4.0893

Cell b

4.0893

Cell c

3.7962

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6/mmm

Point Group

6/mmm

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 19)

2θ	d (Å)	I	hkl
23.43	3.7962	14.0	(0,0,0,1)
25.15	3.5415	57.1	(1,0,-1,0)
34.64	2.5896	100.0	(1,0,-1,1)
44.30	2.0447	32.7	(2,-1,-1,0)
47.93	1.8981	8.7	(0,0,0,2)
50.71	1.8002	7.8	(2,-1,-1,1)
50.71	1.8002	3.9	(1,1,-2,1)
51.62	1.7707	2.8	(2,-2,0,0)
51.62	1.7707	5.6	(2,0,-2,0)
54.88	1.6730	14.1	(1,0,-1,2)
57.42	1.6047	23.4	(2,0,-2,1)
67.31	1.3911	18.9	(2,-1,-1,2)
70.33	1.3386	6.7	(3,-1,-2,0)
73.08	1.2948	6.0	(2,0,-2,2)
75.28	1.2624	21.3	(3,-1,-2,1)
80.62	1.1916	8.9	(1,0,-1,3)
81.54	1.1805	5.6	(3,0,-3,0)
86.30	1.1273	2.6	(3,0,-3,1)
89.62	1.0939	7.5	(3,-1,-2,2)

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Energy Properties

Formation Energy/atom

-0.44489

eV/atom

Energy/atom

-18.98736

eV/atom

Energy above Hull

0.1281

eV/atom

Uncorrected Energy

-5.5526

eV/atom

Volume/atom

18.33

Å³

c/a Ratio

0.9283

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0009

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

K_VRH

89.031

GPa

G_VRH

18.279

GPa

Young's Modulus E

51.325

GPa

Poisson Ratio ν

0.404

Pugh Ratio K/G

4.871

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

8.178

Lame λ

76.845

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Si · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.667

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.537

Family

Binary Alloy

Matrix Element

Si · 0.667

Related Tasks

Related computation task IDs (5)

aaaddynn aaadmniu aaadqxxy aaaeurey aaafbwkg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1103

Reference Citation

The crystal structure and related material properties of LuSi2 were obtained from the Materials Project database (MP-ID: mp-1103, 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_LuSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.08933612
_cell_length_b   4.08933612
_cell_length_c   3.79621800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000195
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LuSi2
_chemical_formula_sum   'Lu1 Si2'
_cell_volume   54.97780347
_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
  Lu  Lu0  1  0.00000000  0.00000000  0.00000000  1.0
  Si  Si1  1  0.66666700  0.33333300  0.50000000  1.0
  Si  Si2  1  0.33333300  0.66666700  0.50000000  1.0

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