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HEAS Data Platform · Materials Science Database

Si3NiP4

Elasticity Data ELA

MP-ID: mp-8311 · Space group: I-42m (#121)

Basic Information

Formula
Si3NiP4
MP-ID
mp-8311
Elements
3
Sites
8
Density
3.2062
g/cm³
Volume
138.20
ų
Cell a
5.1684
Å
Cell b
5.1684
Å
Cell c
6.3344
Å
α Angle
114.08
°
β Angle
114.08
°
γ Angle
90.00
°
Space Group
I-42m
Point Group
-42m
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
17.14 5.1738 7.0 (0,0,1)
19.20 4.6237 16.8 (1,0,0)
24.36 3.6546 3.8 (1,1,-1)
29.93 2.9850 33.3 (1,1,0)
29.93 2.9850 100.0 (1,-1,1)
31.17 2.8690 2.4 (1,0,1)
39.97 2.2558 3.4 (2,1,-1)
42.83 2.1115 2.1 (1,1,1)
47.34 1.9201 3.3 (2,1,0)
49.88 1.8283 28.2 (2,0,1)
49.88 1.8283 28.2 (2,0,-3)
49.91 1.8273 28.3 (2,2,-2)
53.16 1.7230 1.0 (2,-2,1)
59.25 1.5597 4.1 (1,1,2)
59.25 1.5597 12.4 (1,-1,3)
59.30 1.5585 16.7 (1,3,-1)
59.30 1.5585 16.7 (3,1,-1)
60.00 1.5418 1.3 (2,1,1)
65.02 1.4345 1.0 (2,0,2)
65.77 1.4199 1.0 (3,2,-2)
73.17 1.2935 4.3 (0,0,4)
73.26 1.2921 8.7 (4,0,-2)
81.06 1.1863 5.0 (3,1,1)
81.06 1.1863 8.4 (3,-1,2)
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Energy Properties

Formation Energy/atom
-0.28627
eV/atom
Energy/atom
-9.57518
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-9.5752
eV/atom
Volume/atom
17.28
ų
c/a Ratio
1.2256

Electronic Properties

Metallic
Non-metal
Band Gap
0.337
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
104.417
GPa
GVRH
62.095
GPa
Young's Modulus E
155.467
GPa
Poisson Ratio ν
0.252
Pugh Ratio K/G
1.682
Vickers Hardness Est.
9.187
GPa
Ductility
Ductile
Anisotropy
0.373
Lame λ
63.020
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
P · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.875

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.3730
Homogeneous Poisson ν
0.2520
Debye Temperature
562.7
K
Sound Velocity
4,886.8
m/s
Homogeneity
0.2520

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-8311
Reference Citation

The crystal structure and related material properties of Si3NiP4 were obtained from the Materials Project database (MP-ID: mp-8311, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Si3NiP4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16839040
_cell_length_b   5.16839094
_cell_length_c   6.33440648
_cell_angle_alpha   114.07685477
_cell_angle_beta   114.07685254
_cell_angle_gamma   89.99999915
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si3NiP4
_chemical_formula_sum   'Si3 Ni1 P4'
_cell_volume   138.20486134
_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
  Si  Si0  1  0.25000000  0.75000000  0.50000000  1.0
  Si  Si1  1  0.50000000  0.50000000  0.00000000  1.0
  Si  Si2  1  0.75000000  0.25000000  0.50000000  1.0
  Ni  Ni3  1  0.00000000  -0.00000000  0.00000000  1.0
  P  P4  1  0.63987120  0.12287557  0.76274577  1.0
  P  P5  1  0.12287557  0.63987120  0.76274577  1.0
  P  P6  1  0.87712443  0.87712443  0.23725423  1.0
  P  P7  1  0.36012880  0.36012880  0.23725423  1.0
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