Basic Information
Formula
Ho5Si3C
MP-ID
mp-1106179
Elements
3
Sites
18
Density
7.8343
g/cm³
Volume
390.39
ų
Cell a
6.3331
Å
Cell b
8.4355
Å
Cell c
8.4375
Å
α Angle
119.99
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P6_3/mcm
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
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 |
|---|---|---|---|
| 12.11 | 7.3076 | 2.8 | (0,0,0,1) |
| 12.11 | 7.3059 | 2.9 | (0,1,-1,0) |
| 12.11 | 7.3059 | 2.9 | (0,1,-1,-1) |
| 21.06 | 4.2187 | 32.3 | (0,1,-1,1) |
| 21.06 | 4.2177 | 16.2 | (0,2,-2,-1) |
| 24.36 | 3.6538 | 17.1 | (0,0,0,2) |
| 24.37 | 3.6530 | 34.3 | (0,2,-2,0) |
| 25.37 | 3.5111 | 45.9 | (1,1,-2,1) |
| 25.37 | 3.5105 | 22.9 | (1,2,-3,-1) |
| 28.18 | 3.1665 | 11.6 | (2,0,-2,0) |
| 30.77 | 2.9055 | 39.0 | (2,0,-2,1) |
| 30.77 | 2.9054 | 78.1 | (2,1,-3,0) |
| 32.42 | 2.7619 | 37.3 | (0,1,-1,2) |
| 32.42 | 2.7617 | 37.2 | (0,2,-2,1) |
| 32.42 | 2.7612 | 37.2 | (0,3,-3,-1) |
| 35.45 | 2.5325 | 100.0 | (2,1,-3,1) |
| 35.45 | 2.5323 | 49.9 | (2,2,-4,-1) |
| 35.46 | 2.5317 | 69.3 | (1,1,-2,2) |
| 35.46 | 2.5314 | 34.7 | (1,2,-3,1) |
| 35.46 | 2.5314 | 34.7 | (1,-2,1,3) |
| 35.47 | 2.5311 | 69.3 | (1,3,-4,-1) |
| 36.90 | 2.4359 | 14.8 | (0,0,0,3) |
| 36.91 | 2.4353 | 29.5 | (0,3,-3,0) |
| 37.59 | 2.3927 | 1.3 | (2,2,-4,0) |
Energy Properties
Formation Energy/atom
-0.60803
eV/atom
Energy/atom
-5.99641
eV/atom
Energy above Hull
0.0269
eV/atom
Uncorrected Energy
-5.9964
eV/atom
Volume/atom
21.69
ų
c/a Ratio
1.3323
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0107
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000030
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ho · 0.556
Element Family
N/A
Solute Fraction
0.444
Interstitial Fraction
0.444
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.545
Family
Interstitial Alloy
Matrix Element
Ho · 0.556
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1106179
Reference Citation
The crystal structure and related material properties of Ho5Si3C were obtained from the Materials Project database (MP-ID: mp-1106179, 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_Ho5Si3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.33307100
_cell_length_b 8.43545943
_cell_length_c 8.43746351
_cell_angle_alpha 119.99213870
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho5Si3C
_chemical_formula_sum 'Ho10 Si6 C2'
_cell_volume 390.39121380
_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
Ho Ho0 1 0.50000100 0.33329100 0.66659900 1.0
Ho Ho1 1 0.50000100 0.66669200 0.33340100 1.0
Ho Ho2 1 0.00000100 0.66670900 0.33340100 1.0
Ho Ho3 1 0.00000100 0.33330800 0.66659900 1.0
Ho Ho4 1 0.74999700 0.22400300 0.00000000 1.0
Ho Ho5 1 0.75000200 0.77589900 0.77581700 1.0
Ho Ho6 1 0.75000200 0.00008200 0.22418300 1.0
Ho Ho7 1 0.24999700 0.77599700 0.00000000 1.0
Ho Ho8 1 0.25000200 0.22410100 0.22418300 1.0
Ho Ho9 1 0.25000200 0.99991800 0.77581700 1.0
Si Si10 1 0.75000500 0.59296100 0.00000000 1.0
Si Si11 1 0.74999600 0.40705100 0.40704200 1.0
Si Si12 1 0.74999600 0.00000900 0.59295800 1.0
Si Si13 1 0.25000500 0.40703900 0.00000000 1.0
Si Si14 1 0.24999600 0.59294900 0.59295800 1.0
Si Si15 1 0.24999600 0.99999100 0.40704200 1.0
C C16 1 0.50000100 0.99999400 0.00000000 1.0
C C17 1 0.00000100 0.00000600 0.00000000 1.0
