Basic Information
Formula
ScGa5Ni
MP-ID
mp-1025191
Elements
3
Sites
7
Density
6.7105
g/cm³
Volume
111.92
ų
Cell a
4.1494
Å
Cell b
4.1494
Å
Cell c
6.5002
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tP
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 |
|---|---|---|---|
| 13.62 | 6.5002 | 2.9 | (0,0,1) |
| 21.41 | 4.1494 | 2.4 | (1,0,0) |
| 25.47 | 3.4975 | 18.3 | (1,0,1) |
| 27.44 | 3.2501 | 1.2 | (0,0,2) |
| 30.47 | 2.9341 | 7.9 | (1,1,0) |
| 33.51 | 2.6742 | 21.2 | (1,1,1) |
| 35.07 | 2.5586 | 1.2 | (1,0,2) |
| 41.46 | 2.1779 | 100.0 | (1,1,2) |
| 41.69 | 2.1667 | 11.7 | (0,0,3) |
| 43.63 | 2.0747 | 55.3 | (2,0,0) |
| 47.33 | 1.9206 | 3.4 | (1,0,3) |
| 51.19 | 1.7844 | 5.4 | (2,1,1) |
| 52.50 | 1.7430 | 9.6 | (1,1,3) |
| 56.64 | 1.6250 | 4.0 | (0,0,4) |
| 61.92 | 1.4985 | 14.0 | (2,0,3) |
| 63.40 | 1.4670 | 17.2 | (2,2,0) |
| 65.68 | 1.4216 | 1.1 | (1,1,4) |
| 66.32 | 1.4094 | 2.4 | (2,1,3) |
| 69.48 | 1.3528 | 1.0 | (3,0,1) |
| 71.96 | 1.3122 | 1.4 | (3,1,0) |
| 72.74 | 1.3000 | 1.5 | (0,0,5) |
| 73.65 | 1.2862 | 4.0 | (3,1,1) |
| 74.11 | 1.2793 | 6.9 | (2,0,4) |
| 78.63 | 1.2167 | 27.9 | (3,1,2) |
Energy Properties
Formation Energy/atom
-0.45049
eV/atom
Energy/atom
-4.34379
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-11.9740
eV/atom
Volume/atom
15.99
ų
c/a Ratio
1.5665
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
KVRH
84.543
GPa
GVRH
43.307
GPa
Young's Modulus E
110.973
GPa
Poisson Ratio ν
0.281
Pugh Ratio K/G
1.952
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.322
Lame λ
55.672
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ga · 0.714
Element Family
N/A
Solute Fraction
0.286
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.656
Family
Ga-rich Multi-Component
Matrix Element
Ga · 0.714
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1025191
Reference Citation
The crystal structure and related material properties of ScGa5Ni were obtained from the Materials Project database (MP-ID: mp-1025191, 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_ScGa5Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14936925
_cell_length_b 4.14936925
_cell_length_c 6.50016894
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScGa5Ni
_chemical_formula_sum 'Sc1 Ga5 Ni1'
_cell_volume 111.91513231
_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
Sc Sc0 1 -0.00000000 -0.00000000 -0.00000000 1.0
Ga Ga1 1 -0.00000000 0.50000000 0.29994924 1.0
Ga Ga2 1 0.00000000 0.50000000 0.70005076 1.0
Ga Ga3 1 0.50000000 -0.00000000 0.29994924 1.0
Ga Ga4 1 0.50000000 0.00000000 0.70005076 1.0
Ga Ga5 1 0.50000000 0.50000000 -0.00000000 1.0
Ni Ni6 1 -0.00000000 -0.00000000 0.50000000 1.0
