Lu3Si

Traditional Materials TRA

MP-ID: mp-976355 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Lu3Si

MP-ID

mp-976355

Elements

Sites

Density

9.6144

g/cm³

Volume

95.51

Å³

Cell a

5.8490

Cell b

5.8490

Cell c

5.8490

α Angle

135.93

β Angle

135.93

γ Angle

64.09

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

Packing Fraction

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
17.89	4.9577	8.1	(1,1,-1)
22.15	4.0135	20.0	(1,0,-1)
28.77	3.1036	5.3	(1,-1,0)
33.95	2.6403	7.0	(2,1,-2)
34.08	2.6306	100.0	(2,0,-1)
36.24	2.4789	21.2	(2,2,-2)
41.13	2.1946	29.9	(1,-1,1)
45.18	2.0068	3.2	(2,0,-2)
46.91	1.9369	2.9	(3,1,-2)
47.20	1.9255	5.7	(2,-1,-1)
50.50	1.8072	2.3	(3,2,-3)
54.36	1.6877	3.8	(3,0,-2)
55.96	1.6432	24.4	(3,1,-3)
59.58	1.5518	10.1	(2,-2,0)
62.74	1.4809	1.2	(3,-1,-1)
63.81	1.4587	16.5	(3,3,-4)
64.37	1.4474	1.1	(2,-1,-2)
67.09	1.3951	2.0	(4,1,-3)
70.45	1.3366	24.6	(3,-1,-2)
71.76	1.3153	11.7	(4,0,-2)
76.92	1.2394	2.4	(4,4,-4)
79.07	1.2111	1.3	(4,0,-3)
79.29	1.2083	1.3	(3,-2,-1)
84.31	1.1486	1.1	(5,2,-4)

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Energy Properties

Formation Energy/atom

-0.28109

eV/atom

Energy/atom

-31.03444

eV/atom

Energy above Hull

0.2422

eV/atom

Uncorrected Energy

-4.9753

eV/atom

Volume/atom

23.88

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0010

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Lu · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.250

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.560

Family

Binary Alloy

Matrix Element

Lu · 0.750

Related Tasks

Related computation task IDs (5)

aaadclnl aaadnvgr aaadvzvc aaaetgbf aaafsmss

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-976355

Reference Citation

The crystal structure and related material properties of Lu3Si were obtained from the Materials Project database (MP-ID: mp-976355, 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_Lu3Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.84903975
_cell_length_b   5.84903975
_cell_length_c   5.84903975
_cell_angle_alpha   135.92649681
_cell_angle_beta   135.92649681
_cell_angle_gamma   64.09399278
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Lu3Si
_chemical_formula_sum   'Lu3 Si1'
_cell_volume   95.50804120
_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  0.75000000  0.25000000  0.50000000  1.0
  Lu  Lu1  1  0.25000000  0.75000000  0.50000000  1.0
  Lu  Lu2  1  0.50000000  0.50000000  0.00000000  1.0
  Si  Si3  1  0.00000000  0.00000000  0.00000000  1.0

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