Basic Information
Formula
Lu5Si3C
MP-ID
mp-1106069
Elements
3
Sites
18
Density
8.7952
g/cm³
Volume
366.69
ų
Cell a
8.2400
Å
Cell b
8.2400
Å
Cell c
6.2361
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mcm
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
Yes
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 12.40 | 7.1361 | 5.0 | (1,0,-1,0) |
| 21.57 | 4.1200 | 25.0 | (2,-1,-1,0) |
| 24.96 | 3.5680 | 25.3 | (2,0,-2,0) |
| 25.92 | 3.4375 | 33.7 | (2,-1,-1,1) |
| 28.63 | 3.1181 | 5.5 | (0,0,0,2) |
| 31.31 | 2.8572 | 59.5 | (1,0,-1,2) |
| 33.22 | 2.6972 | 54.7 | (3,-1,-2,0) |
| 36.13 | 2.4863 | 71.3 | (2,-1,-1,2) |
| 36.29 | 2.4756 | 100.0 | (3,-1,-2,1) |
| 37.82 | 2.3787 | 20.1 | (3,0,-3,0) |
| 43.95 | 2.0600 | 2.3 | (4,-2,-2,0) |
| 44.41 | 2.0399 | 1.3 | (3,-1,-2,2) |
| 45.85 | 1.9792 | 1.5 | (4,-1,-3,0) |
| 46.42 | 1.9560 | 3.2 | (2,2,-4,1) |
| 46.42 | 1.9560 | 6.4 | (4,-2,-2,1) |
| 48.11 | 1.8912 | 13.0 | (3,0,-3,2) |
| 48.24 | 1.8865 | 1.2 | (4,-1,-3,1) |
| 49.09 | 1.8559 | 6.3 | (2,-1,-1,3) |
| 51.21 | 1.7840 | 3.8 | (4,0,-4,0) |
| 53.30 | 1.7188 | 9.5 | (2,2,-4,2) |
| 53.30 | 1.7188 | 19.0 | (4,-2,-2,2) |
| 54.95 | 1.6710 | 7.4 | (4,-1,-3,2) |
| 55.84 | 1.6465 | 29.0 | (3,-1,-2,3) |
| 56.19 | 1.6371 | 4.7 | (5,-2,-3,0) |
Energy Properties
Formation Energy/atom
-0.64357
eV/atom
Energy/atom
-5.98973
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-5.9897
eV/atom
Volume/atom
20.37
ų
c/a Ratio
0.7568
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0040
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Lu · 0.556
Element Family
N/A
Solute Fraction
0.444
Interstitial Fraction
0.444
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.563
Family
Interstitial Alloy
Matrix Element
Lu · 0.556
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1106069
Reference Citation
The crystal structure and related material properties of Lu5Si3C were obtained from the Materials Project database (MP-ID: mp-1106069, 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_Lu5Si3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.23999972
_cell_length_b 8.23999972
_cell_length_c 6.23609800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999772
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu5Si3C
_chemical_formula_sum 'Lu10 Si6 C2'
_cell_volume 366.68907139
_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
Lu Lu0 1 0.66666700 0.33333300 0.50000000 1.0
Lu Lu1 1 0.33333300 0.66666700 0.50000000 1.0
Lu Lu2 1 0.33333300 0.66666700 0.00000000 1.0
Lu Lu3 1 0.66666700 0.33333300 0.00000000 1.0
Lu Lu4 1 0.77753300 0.77753300 0.25000000 1.0
Lu Lu5 1 0.22246700 0.00000000 0.25000000 1.0
Lu Lu6 1 0.00000000 0.22246700 0.25000000 1.0
Lu Lu7 1 0.22246700 0.22246700 0.75000000 1.0
Lu Lu8 1 0.77753300 0.00000000 0.75000000 1.0
Lu Lu9 1 0.00000000 0.77753300 0.75000000 1.0
Si Si10 1 0.40720500 0.40720500 0.25000000 1.0
Si Si11 1 0.59279500 0.00000000 0.25000000 1.0
Si Si12 1 0.00000000 0.59279500 0.25000000 1.0
Si Si13 1 0.59279500 0.59279500 0.75000000 1.0
Si Si14 1 0.40720500 0.00000000 0.75000000 1.0
Si Si15 1 0.00000000 0.40720500 0.75000000 1.0
C C16 1 0.00000000 0.00000000 0.50000000 1.0
C C17 1 0.00000000 0.00000000 0.00000000 1.0
