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Si2Ni5P3

高熵材料 HEA 传统材料 TRA

MP-ID: mp-649521 · Space group: Pbca (#61)

Materials Project API

Basic Information

Formula
Si2Ni5P3
MP-ID
mp-649521
Elements
3
Sites
80
Density
5.8757
g/cm³
Volume
1,000.58
ų
Cell a
4.9130
Å
Cell b
5.9424
Å
Cell c
34.2722
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pbca
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
Stability
No
Packing Fraction
-

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
5.16 17.1361 2.8 (0,0,2)
15.51 5.7120 3.8 (0,0,6)
18.17 4.8830 1.4 (0,1,4)
24.77 3.5942 5.5 (1,1,3)
30.08 2.9712 27.7 (0,2,0)
30.10 2.9688 84.9 (0,1,10)
35.30 2.5424 14.0 (1,2,0)
35.32 2.5410 29.6 (1,1,10)
35.40 2.5355 1.5 (1,2,1)
36.20 2.4817 1.2 (1,2,3)
36.58 2.4565 19.8 (2,0,0)
39.95 2.2567 1.0 (2,0,6)
39.96 2.2564 19.7 (1,2,7)
41.11 2.1956 3.8 (2,0,7)
43.98 2.0590 1.5 (0,2,12)
44.99 2.0151 4.1 (0,1,16)
48.06 1.8932 47.4 (2,2,0)
48.07 1.8926 100.0 (2,1,10)
48.16 1.8893 1.2 (0,2,14)
49.83 1.8301 20.8 (1,2,13)
50.30 1.8138 21.9 (1,3,3)
50.80 1.7972 2.0 (2,0,13)
53.43 1.7150 35.7 (0,3,10)
53.47 1.7136 25.5 (0,0,20)
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Energy Properties

Formation Energy/atom
-0.42608
eV/atom
Energy/atom
-10.87231
eV/atom
Energy above Hull
0.0511
eV/atom
Uncorrected Energy
-6.0184
eV/atom
Volume/atom
12.51
ų
c/a Ratio
6.9758

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0443
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000040
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ni · 0.500
Element Family
3d-TM
Solute Fraction
0.500
Interstitial Fraction
0.500
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0297
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.5605
J/mol·K
Ω Parameter
0.2979
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
5.154%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1297
smaller = more stable mixing
VEC
7.300
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-37.263
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9372
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)
aaacxpnr

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-649521
Reference Citation

The crystal structure and related material properties of Si2Ni5P3 were obtained from the Materials Project database (MP-ID: mp-649521, 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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# generated using pymatgen
data_Si2Ni5P3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.91299900
_cell_length_b   5.94242900
_cell_length_c   34.27215900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si2Ni5P3
_chemical_formula_sum   'Si16 Ni40 P24'
_cell_volume   1000.58074519
_cell_formula_units_Z   8
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  0.69591100  0.41766700  0.12379400  1.0
  Si  Si1  1  0.80408900  0.91766700  0.87620600  1.0
  Si  Si2  1  0.80408900  0.41766700  0.62379400  1.0
  Si  Si3  1  0.21952300  0.09011400  0.22698500  1.0
  Si  Si4  1  0.21952300  0.59011400  0.27301500  1.0
  Si  Si5  1  0.19591100  0.08233300  0.12379400  1.0
  Si  Si6  1  0.69591100  0.91766700  0.37620600  1.0
  Si  Si7  1  0.28047700  0.59011400  0.77301500  1.0
  Si  Si8  1  0.19591100  0.58233300  0.37620600  1.0
  Si  Si9  1  0.78047700  0.90988600  0.77301500  1.0
  Si  Si10  1  0.78047700  0.40988600  0.72698500  1.0
  Si  Si11  1  0.30408900  0.58233300  0.87620600  1.0
  Si  Si12  1  0.71952300  0.40988600  0.22698500  1.0
  Si  Si13  1  0.71952300  0.90988600  0.27301500  1.0
  Si  Si14  1  0.30408900  0.08233300  0.62379400  1.0
  Si  Si15  1  0.28047700  0.09011400  0.72698500  1.0
  Ni  Ni16  1  0.00466500  0.19916300  0.67380000  1.0
  Ni  Ni17  1  0.51155000  0.30061300  0.97597400  1.0
  Ni  Ni18  1  0.49202100  0.70519900  0.62802700  1.0
  Ni  Ni19  1  0.99202100  0.79480100  0.62802700  1.0
  Ni  Ni20  1  0.49981500  0.71810100  0.71906100  1.0
  Ni  Ni21  1  0.01155000  0.19938700  0.97597400  1.0
  Ni  Ni22  1  0.99202100  0.29480100  0.87197300  1.0
  Ni  Ni23  1  0.49872200  0.78880600  0.43218000  1.0
  Ni  Ni24  1  0.00797900  0.70519900  0.12802700  1.0
  Ni  Ni25  1  0.49533500  0.69916300  0.32620000  1.0
  Ni  Ni26  1  0.48845000  0.19938700  0.47597400  1.0
  Ni  Ni27  1  0.49872200  0.28880600  0.06782000  1.0
  Ni  Ni28  1  0.00018500  0.71810100  0.21906100  1.0
  Ni  Ni29  1  0.50466500  0.30083700  0.67380000  1.0
  Ni  Ni30  1  0.50127800  0.21119400  0.56782000  1.0
  Ni  Ni31  1  0.01155000  0.69938700  0.52402600  1.0
  Ni  Ni32  1  0.00018500  0.21810100  0.28093900  1.0
  Ni  Ni33  1  0.98845000  0.30061300  0.47597400  1.0
  Ni  Ni34  1  0.99533500  0.30083700  0.17380000  1.0
  Ni  Ni35  1  0.49981500  0.21810100  0.78093900  1.0
  Ni  Ni36  1  0.48845000  0.69938700  0.02402600  1.0
  Ni  Ni37  1  0.99981500  0.28189900  0.78093900  1.0
  Ni  Ni38  1  0.50018500  0.28189900  0.28093900  1.0
  Ni  Ni39  1  0.49202100  0.20519900  0.87197300  1.0
  Ni  Ni40  1  0.50797900  0.79480100  0.12802700  1.0
  Ni  Ni41  1  0.99981500  0.78189900  0.71906100  1.0
  Ni  Ni42  1  0.00127800  0.78880600  0.93218000  1.0
  Ni  Ni43  1  0.00127800  0.28880600  0.56782000  1.0
  Ni  Ni44  1  0.99872200  0.71119400  0.43218000  1.0
  Ni  Ni45  1  0.50127800  0.71119400  0.93218000  1.0
  Ni  Ni46  1  0.50018500  0.78189900  0.21906100  1.0
  Ni  Ni47  1  0.50466500  0.80083700  0.82620000  1.0
  Ni  Ni48  1  0.98845000  0.80061300  0.02402600  1.0
  Ni  Ni49  1  0.49533500  0.19916300  0.17380000  1.0
  Ni  Ni50  1  0.99533500  0.80083700  0.32620000  1.0
  Ni  Ni51  1  0.00797900  0.20519900  0.37197300  1.0
  Ni  Ni52  1  0.99872200  0.21119400  0.06782000  1.0
  Ni  Ni53  1  0.51155000  0.80061300  0.52402600  1.0
  Ni  Ni54  1  0.50797900  0.29480100  0.37197300  1.0
  Ni  Ni55  1  0.00466500  0.69916300  0.82620000  1.0
  P  P56  1  0.20536500  0.07258700  0.42549100  1.0
  P  P57  1  0.68596400  0.93660900  0.67335200  1.0
  P  P58  1  0.81329100  0.43445400  0.02333500  1.0
  P  P59  1  0.18596400  0.06339100  0.82664800  1.0
  P  P60  1  0.68596400  0.43660900  0.82664800  1.0
  P  P61  1  0.31403600  0.06339100  0.32664800  1.0
  P  P62  1  0.68670900  0.93445400  0.97666500  1.0
  P  P63  1  0.70536500  0.92741300  0.07450900  1.0
  P  P64  1  0.81329100  0.93445400  0.47666500  1.0
  P  P65  1  0.18670900  0.06554600  0.52333500  1.0
  P  P66  1  0.18596400  0.56339100  0.67335200  1.0
  P  P67  1  0.79463500  0.42741300  0.92549100  1.0
  P  P68  1  0.20536500  0.57258700  0.07450900  1.0
  P  P69  1  0.70536500  0.42741300  0.42549100  1.0
  P  P70  1  0.31329100  0.06554600  0.02333500  1.0
  P  P71  1  0.29463500  0.57258700  0.57450900  1.0
  P  P72  1  0.81403600  0.43660900  0.32664800  1.0
  P  P73  1  0.29463500  0.07258700  0.92549100  1.0
  P  P74  1  0.18670900  0.56554600  0.97666500  1.0
  P  P75  1  0.68670900  0.43445400  0.52333500  1.0
  P  P76  1  0.31329100  0.56554600  0.47666500  1.0
  P  P77  1  0.79463500  0.92741300  0.57450900  1.0
  P  P78  1  0.31403600  0.56339100  0.17335200  1.0
  P  P79  1  0.81403600  0.93660900  0.17335200  1.0
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