Basic Information
Formula
Sc2Ni12P7
MP-ID
mp-3084
Elements
3
Sites
21
Density
6.8147
g/cm³
Volume
246.36
ų
Cell a
8.9182
Å
Cell b
8.9180
Å
Cell c
3.5768
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-6
Point Group
-6
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 |
|---|---|---|---|
| 11.46 | 7.7236 | 9.2 | (1,0,-1,0) |
| 11.46 | 7.7234 | 9.2 | (0,1,-1,0) |
| 11.46 | 7.7232 | 9.2 | (1,-1,0,0) |
| 19.91 | 4.4592 | 10.3 | (1,1,-2,0) |
| 19.91 | 4.4591 | 10.3 | (2,-1,-1,0) |
| 19.91 | 4.4590 | 10.3 | (1,-2,1,0) |
| 23.03 | 3.8618 | 1.9 | (2,0,-2,0) |
| 23.03 | 3.8617 | 1.9 | (0,2,-2,0) |
| 23.03 | 3.8616 | 1.9 | (2,-2,0,0) |
| 30.63 | 2.9192 | 5.3 | (1,2,-3,0) |
| 30.63 | 2.9192 | 5.3 | (3,-1,-2,0) |
| 30.63 | 2.9191 | 5.3 | (2,-3,1,0) |
| 32.08 | 2.7901 | 4.9 | (1,1,-2,1) |
| 32.08 | 2.7901 | 4.9 | (2,-1,-1,1) |
| 32.08 | 2.7901 | 4.9 | (1,-2,1,1) |
| 34.85 | 2.5745 | 1.3 | (3,0,-3,0) |
| 34.85 | 2.5745 | 1.3 | (0,3,-3,0) |
| 34.85 | 2.5744 | 1.3 | (3,-3,0,0) |
| 39.86 | 2.2616 | 15.1 | (2,1,-3,1) |
| 39.86 | 2.2616 | 100.0 | (1,2,-3,1) |
| 39.86 | 2.2616 | 100.0 | (3,-1,-2,1) |
| 39.86 | 2.2616 | 15.1 | (3,-2,-1,1) |
| 39.86 | 2.2615 | 15.0 | (1,-3,2,1) |
| 39.86 | 2.2615 | 100.0 | (2,-3,1,1) |
Energy Properties
Formation Energy/atom
-0.75435
eV/atom
Energy/atom
-6.46553
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-11.7118
eV/atom
Volume/atom
11.73
ų
c/a Ratio
0.4011
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
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
Ni · 0.571
Element Family
N/A
Solute Fraction
0.429
Interstitial Fraction
0.333
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.742
Family
Ni-based Alloy
Matrix Element
Ni · 0.571
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3084
Reference Citation
The crystal structure and related material properties of Sc2Ni12P7 were obtained from the Materials Project database (MP-ID: mp-3084, 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_Sc2Ni12P7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.91820380
_cell_length_b 8.91799310
_cell_length_c 3.57676635
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99746160
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2Ni12P7
_chemical_formula_sum 'Sc2 Ni12 P7'
_cell_volume 246.36376685
_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 0.66667277 0.33334293 0.50000000 1.0
Sc Sc1 1 0.33334503 0.66666707 -0.00000000 1.0
Ni Ni2 1 0.38275721 0.43424901 0.50000000 1.0
Ni Ni3 1 0.05149623 0.61723323 0.50000000 1.0
Ni Ni4 1 0.21942425 0.09417978 0.50000000 1.0
Ni Ni5 1 0.87477474 0.78060174 0.50000000 1.0
Ni Ni6 1 0.90582202 0.12526952 0.50000000 1.0
Ni Ni7 1 0.72408247 0.87838955 -0.00000000 1.0
Ni Ni8 1 0.12160520 0.84569140 -0.00000000 1.0
Ni Ni9 1 0.15430436 0.27587862 0.00000000 1.0
Ni Ni10 1 0.93653929 0.37196704 -0.00000000 1.0
Ni Ni11 1 0.62801676 0.56459026 0.00000000 1.0
Ni Ni12 1 0.43542379 0.06345684 -0.00000000 1.0
Ni Ni13 1 0.56573602 0.94850929 0.50000000 1.0
P P14 1 -0.00000237 -0.00001341 -0.00000000 1.0
P P15 1 0.41235818 0.29496333 -0.00000000 1.0
P P16 1 0.58925398 0.70623340 0.50000000 1.0
P P17 1 0.29375305 0.88301000 0.50000000 1.0
P P18 1 0.11699574 0.41074343 0.50000000 1.0
P P19 1 0.70502489 0.11740416 -0.00000000 1.0
P P20 1 0.88261538 0.58763478 -0.00000000 1.0
