Basic Information
Formula
Ho5Sn3N
MP-ID
mp-3296048
Elements
3
Sites
18
Density
9.1915
g/cm³
Volume
431.70
ų
Cell a
8.8143
Å
Cell b
8.8143
Å
Cell c
6.4162
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 |
|---|---|---|---|
| 20.15 | 4.4071 | 4.3 | (2,-1,-1,0) |
| 23.31 | 3.8167 | 1.3 | (2,0,-2,0) |
| 27.81 | 3.2081 | 13.8 | (0,0,0,2) |
| 30.22 | 2.9575 | 24.1 | (1,0,-1,2) |
| 31.00 | 2.8852 | 23.8 | (2,1,-3,0) |
| 31.00 | 2.8852 | 11.9 | (3,-1,-2,0) |
| 34.07 | 2.6314 | 100.0 | (3,-1,-2,1) |
| 34.58 | 2.5937 | 38.7 | (1,1,-2,2) |
| 34.58 | 2.5937 | 19.3 | (2,-1,-1,2) |
| 35.27 | 2.5445 | 19.7 | (3,0,-3,0) |
| 36.59 | 2.4558 | 7.8 | (2,0,-2,2) |
| 42.12 | 2.1452 | 1.6 | (3,-1,-2,2) |
| 42.71 | 2.1171 | 2.6 | (1,3,-4,0) |
| 42.71 | 2.1171 | 5.2 | (4,-1,-3,0) |
| 43.42 | 2.0841 | 17.2 | (4,-2,-2,1) |
| 45.09 | 2.0105 | 1.9 | (4,-1,-3,1) |
| 45.50 | 1.9936 | 3.1 | (3,0,-3,2) |
| 50.23 | 1.8164 | 12.2 | (2,2,-4,2) |
| 50.23 | 1.8164 | 6.1 | (4,-2,-2,2) |
| 53.32 | 1.7182 | 28.4 | (3,-1,-2,3) |
| 55.14 | 1.6657 | 4.7 | (1,4,-5,0) |
| 55.14 | 1.6657 | 9.5 | (5,-1,-4,0) |
| 56.07 | 1.6401 | 3.0 | (0,4,-4,2) |
| 56.07 | 1.6401 | 6.0 | (4,0,-4,2) |
Energy Properties
Formation Energy/atom
-1.12192
eV/atom
Energy/atom
-28.65237
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-28.6524
eV/atom
Volume/atom
23.98
ų
c/a Ratio
0.7279
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0005
μB
Mag. Ordering
NM
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
Ho · 0.556
Element Family
Lanthanide
Solute Fraction
0.444
Interstitial Fraction
0.111
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9369
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.7893
J/mol·K
Ω Parameter
1.4720
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
19.645%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5866
smaller = more stable mixing
VEC
8.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-6.026
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8528
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3296048
Reference Citation
The crystal structure and related material properties of Ho5Sn3N were obtained from the Materials Project database (MP-ID: mp-3296048, 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_Ho5Sn3N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.81427249
_cell_length_b 8.81427330
_cell_length_c 6.41621478
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999697
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho5Sn3N
_chemical_formula_sum 'Ho10 Sn6 N2'
_cell_volume 431.70047146
_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 0.66666700 0.33333300 0.00000000 1.0
Ho Ho1 1 0.33333300 0.66666700 0.00000000 1.0
Ho Ho2 1 0.33333300 0.66666700 0.50000000 1.0
Ho Ho3 1 0.66666700 0.33333300 0.50000000 1.0
Ho Ho4 1 0.78630619 0.78630619 0.75000000 1.0
Ho Ho5 1 0.21369381 0.00000000 0.75000000 1.0
Ho Ho6 1 0.00000000 0.21369381 0.75000000 1.0
Ho Ho7 1 0.21369381 0.21369381 0.25000000 1.0
Ho Ho8 1 0.78630619 0.00000000 0.25000000 1.0
Ho Ho9 1 1.00000000 0.78630619 0.25000000 1.0
Sn Sn10 1 0.40260293 0.40260293 0.75000000 1.0
Sn Sn11 1 0.59739707 0.00000000 0.75000000 1.0
Sn Sn12 1 1.00000000 0.59739707 0.75000000 1.0
Sn Sn13 1 0.59739707 0.59739707 0.25000000 1.0
Sn Sn14 1 0.40260293 0.00000000 0.25000000 1.0
Sn Sn15 1 0.00000000 0.40260293 0.25000000 1.0
N N16 1 0.00000000 0.00000000 0.00000000 1.0
N N17 1 0.00000000 0.00000000 0.50000000 1.0
