Basic Information
Formula
Ho3(CuSi)4
MP-ID
mp-31423
Elements
3
Sites
11
Density
7.9081
g/cm³
Volume
180.86
ų
Cell a
4.1032
Å
Cell b
6.4981
Å
Cell c
7.7978
Å
α Angle
114.63
°
β Angle
105.29
°
γ Angle
90.00
°
Space Group
Immm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oI
Stability
Yes
Packing Fraction
-
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 |
|---|---|---|---|
| 22.64 | 3.9283 | 29.8 | (1,0,-1) |
| 22.64 | 3.9267 | 30.8 | (1,0,0) |
| 23.97 | 3.7121 | 40.9 | (0,1,-2) |
| 23.98 | 3.7115 | 41.6 | (0,1,1) |
| 25.68 | 3.4695 | 18.5 | (1,1,-1) |
| 25.68 | 3.4694 | 18.5 | (1,-1,0) |
| 26.28 | 3.3916 | 18.2 | (0,0,2) |
| 27.45 | 3.2490 | 43.2 | (0,2,-1) |
| 28.90 | 3.0898 | 17.7 | (1,1,-2) |
| 28.90 | 3.0895 | 17.7 | (1,-1,-1) |
| 28.91 | 3.0882 | 18.0 | (1,-1,1) |
| 28.91 | 3.0880 | 18.1 | (1,1,0) |
| 29.38 | 3.0398 | 3.7 | (1,0,-2) |
| 29.40 | 3.0377 | 3.7 | (1,0,1) |
| 30.50 | 2.9305 | 8.6 | (0,2,-2) |
| 30.51 | 2.9300 | 8.6 | (0,2,0) |
| 35.86 | 2.5039 | 44.8 | (0,1,-3) |
| 35.87 | 2.5038 | 67.4 | (1,2,-2) |
| 35.87 | 2.5036 | 44.3 | (0,1,2) |
| 35.87 | 2.5036 | 67.0 | (1,-2,0) |
| 35.87 | 2.5033 | 66.2 | (1,-2,1) |
| 35.87 | 2.5032 | 65.8 | (1,2,-1) |
| 37.05 | 2.4261 | 75.0 | (1,1,-3) |
| 37.06 | 2.4259 | 74.6 | (1,-1,-2) |
Energy Properties
Formation Energy/atom
-0.68410
eV/atom
Energy/atom
-16.78649
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-16.7865
eV/atom
Volume/atom
16.44
ų
c/a Ratio
1.9004
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cu · 0.364
Element Family
N/A
Solute Fraction
0.636
Interstitial Fraction
0.364
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.574
Family
Cu-rich Multi-Component
Matrix Element
Cu · 0.364
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-31423
Reference Citation
The crystal structure and related material properties of Ho3(CuSi)4 were obtained from the Materials Project database (MP-ID: mp-31423, 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_Ho3(CuSi)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10322556
_cell_length_b 6.49807945
_cell_length_c 7.79777539
_cell_angle_alpha 114.63452655
_cell_angle_beta 105.29249183
_cell_angle_gamma 89.99792158
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho3(CuSi)4
_chemical_formula_sum 'Ho3 Cu4 Si4'
_cell_volume 180.86014539
_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
Ho Ho0 1 0.86950908 0.86958046 0.73949361 1.0
Ho Ho1 1 0.13049092 0.13041954 0.26050639 1.0
Ho Ho2 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu3 1 0.32951737 0.52061196 0.66223708 1.0
Cu Cu4 1 0.67070173 0.85913714 0.33851378 1.0
Cu Cu5 1 0.32929827 0.14086286 0.66148622 1.0
Cu Cu6 1 0.67048263 0.47938804 0.33776292 1.0
Si Si7 1 0.50007471 0.81532502 0.00020395 1.0
Si Si8 1 0.49992529 0.18467498 0.99979605 1.0
Si Si9 1 0.78327882 0.28408366 0.56795029 1.0
Si Si10 1 0.21672118 0.71591734 0.43204971 1.0
