ScNiP

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-10240 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

ScNiP

MP-ID

mp-10240

Elements

Sites

Density

5.3720

g/cm³

Volume

166.45

Å³

Cell a

3.7330

Cell b

6.3352

Cell c

7.0385

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
18.85	4.7087	39.2	(0,1,1)
25.31	3.5193	6.3	(0,0,2)
29.02	3.0765	1.6	(0,1,2)
30.56	2.9252	21.1	(1,1,1)
30.96	2.8886	1.9	(0,2,1)
37.23	2.4153	59.6	(1,2,0)
37.90	2.3741	100.0	(1,1,2)
38.23	2.3544	20.7	(0,2,2)
39.44	2.2845	89.3	(1,2,1)
41.02	2.2001	30.4	(0,1,3)
44.81	2.0227	43.8	(0,3,1)
45.55	1.9914	20.6	(1,2,2)
45.67	1.9864	68.4	(1,0,3)
48.00	1.8954	22.5	(1,1,3)
48.27	1.8853	19.1	(0,2,3)
48.79	1.8665	54.9	(2,0,0)
50.40	1.8108	19.0	(0,3,2)
51.38	1.7784	18.1	(1,3,1)
51.97	1.7596	2.0	(0,0,4)
52.76	1.7351	5.0	(2,1,1)
54.09	1.6954	6.4	(0,1,4)
54.53	1.6829	3.3	(1,2,3)
55.75	1.6489	1.5	(2,0,2)
56.48	1.6292	2.9	(1,3,2)

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Energy Properties

Formation Energy/atom

-1.20276

eV/atom

Energy/atom

-7.04545

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-12.0491

eV/atom

Volume/atom

13.87

Å³

c/a Ratio

1.8855

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

147.371

GPa

G_VRH

92.423

GPa

Young's Modulus E

229.328

GPa

Poisson Ratio ν

0.241

Pugh Ratio K/G

1.595

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

0.056

Lame λ

85.756

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sc · 0.333

Element Family

3d-TM

Solute Fraction

0.667

Interstitial Fraction

0.333

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.1740

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.644%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3448

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-67.542

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadmzva aaadsmoa aaaeklro aaaeubhj aaafcsch

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-10240

Reference Citation

The crystal structure and related material properties of ScNiP were obtained from the Materials Project database (MP-ID: mp-10240, 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…

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Raw CIF Data

# generated using pymatgen
data_ScNiP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.73296501
_cell_length_b   6.33519374
_cell_length_c   7.03851522
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScNiP
_chemical_formula_sum   'Sc4 Ni4 P4'
_cell_volume   166.45424456
_cell_formula_units_Z   4
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  0.75000000  0.48066120  0.18552120  1.0
  Sc  Sc1  1  0.25000000  0.01933880  0.68552120  1.0
  Sc  Sc2  1  0.75000000  0.98066120  0.31447880  1.0
  Sc  Sc3  1  0.25000000  0.51933880  0.81447880  1.0
  Ni  Ni4  1  0.25000000  0.64067228  0.43896992  1.0
  Ni  Ni5  1  0.25000000  0.14067228  0.06103008  1.0
  Ni  Ni6  1  0.75000000  0.85932772  0.93896992  1.0
  Ni  Ni7  1  0.75000000  0.35932772  0.56103008  1.0
  P  P8  1  0.25000000  0.76752918  0.11736216  1.0
  P  P9  1  0.25000000  0.26752918  0.38263784  1.0
  P  P10  1  0.75000000  0.23247082  0.88263784  1.0
  P  P11  1  0.75000000  0.73247082  0.61736216  1.0

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