Ho3Si
传统材料 TRAMP-ID: mp-1184706 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Ho3Si
MP-ID
mp-1184706
Elements
2
Sites
8
Density
8.8350
g/cm³
Volume
196.55
ų
Cell a
6.6207
Å
Cell b
6.6207
Å
Cell c
5.1777
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
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 |
|---|---|---|---|
| 15.45 | 5.7337 | 2.7 | (1,0,-1,0) |
| 23.15 | 3.8427 | 27.0 | (1,0,-1,1) |
| 26.93 | 3.3103 | 3.0 | (1,-2,1,0) |
| 26.93 | 3.3103 | 6.0 | (2,-1,-1,0) |
| 31.20 | 2.8668 | 24.1 | (2,0,-2,0) |
| 34.65 | 2.5888 | 24.8 | (0,0,0,2) |
| 35.80 | 2.5081 | 100.0 | (2,0,-2,1) |
| 41.68 | 2.1671 | 2.6 | (2,-3,1,0) |
| 41.68 | 2.1671 | 2.6 | (3,-1,-2,0) |
| 44.42 | 2.0393 | 4.8 | (2,-1,-1,2) |
| 45.37 | 1.9991 | 1.2 | (2,-3,1,1) |
| 45.37 | 1.9991 | 2.4 | (3,-1,-2,1) |
| 47.31 | 1.9214 | 15.2 | (2,0,-2,2) |
| 47.58 | 1.9112 | 1.5 | (3,0,-3,0) |
| 50.93 | 1.7930 | 1.2 | (3,0,-3,1) |
| 55.28 | 1.6618 | 3.8 | (3,-1,-2,2) |
| 55.52 | 1.6552 | 12.1 | (2,2,-4,0) |
| 55.52 | 1.6552 | 6.1 | (4,-2,-2,0) |
| 55.61 | 1.6526 | 2.6 | (1,0,-1,3) |
| 60.18 | 1.5376 | 1.5 | (3,0,-3,2) |
| 60.95 | 1.5202 | 1.6 | (3,-4,1,1) |
| 60.95 | 1.5202 | 1.6 | (4,-1,-3,1) |
| 62.85 | 1.4786 | 19.6 | (2,0,-2,3) |
| 65.07 | 1.4334 | 1.8 | (4,0,-4,0) |
Energy Properties
Formation Energy/atom
-0.29950
eV/atom
Energy/atom
-27.15394
eV/atom
Energy above Hull
0.2210
eV/atom
Uncorrected Energy
-5.0329
eV/atom
Volume/atom
24.57
ų
c/a Ratio
0.7821
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0082
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000040
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ho · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.250
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.574
Family
Binary Alloy
Matrix Element
Ho · 0.750
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1184706
Reference Citation
The crystal structure and related material properties of Ho3Si were obtained from the Materials Project database (MP-ID: mp-1184706, 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_Ho3Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.62068100
_cell_length_b 6.62068217
_cell_length_c 5.17767500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999914
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho3Si
_chemical_formula_sum 'Ho6 Si2'
_cell_volume 196.54899381
_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 0.17484400 0.34968900 0.25000100 1.0
Ho Ho1 1 0.65031100 0.82515700 0.25000100 1.0
Ho Ho2 1 0.17484600 0.82515700 0.25000100 1.0
Ho Ho3 1 0.82515400 0.65030900 0.75000000 1.0
Ho Ho4 1 0.82515600 0.17484400 0.75000000 1.0
Ho Ho5 1 0.34968900 0.17484400 0.75000000 1.0
Si Si6 1 0.33333300 0.66666700 0.75000000 1.0
Si Si7 1 0.66666700 0.33333300 0.25000100 1.0
