Sc(Ni2P)2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3295859 · Space group: P4_2/mnm (#136)

Materials Project API

Basic Information

Formula

Sc(Ni2P)2

MP-ID

mp-3295859

Elements

Sites

Density

6.7454

g/cm³

Volume

168.22

Å³

Cell a

3.5314

Cell b

6.9020

Cell c

6.9020

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4_2/mnm

Point Group

4/mmm

Crystal System

Tetragonal

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
18.18	4.8805	34.8	(0,1,1)
18.18	4.8803	34.8	(0,1,-1)
25.82	3.4510	1.2	(0,2,0)
28.39	3.1438	2.4	(1,1,0)
28.93	3.0867	2.0	(0,2,1)
28.93	3.0866	2.0	(0,2,-1)
31.26	2.8610	11.6	(1,1,1)
31.26	2.8609	11.6	(1,1,-1)
36.83	2.4403	1.2	(0,2,2)
36.83	2.4402	1.2	(0,2,-2)
38.75	2.3240	99.9	(1,2,1)
38.75	2.3240	100.0	(1,2,-1)
41.37	2.1826	44.3	(0,3,1)
41.37	2.1826	44.3	(0,3,-1)
45.16	2.0076	60.6	(1,2,2)
45.17	2.0075	60.6	(1,2,-2)
47.15	1.9277	9.1	(1,3,0)
47.50	1.9143	11.7	(0,3,2)
47.50	1.9142	11.6	(0,3,-2)
49.07	1.8566	30.7	(1,3,1)
49.07	1.8566	30.7	(1,1,3)
49.07	1.8566	61.4	(1,3,-1)
51.78	1.7657	64.8	(2,0,0)
53.07	1.7255	1.3	(0,4,0)

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Energy Properties

Formation Energy/atom

-0.84279

eV/atom

Energy/atom

-11.88987

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-11.8899

eV/atom

Volume/atom

12.02

Å³

c/a Ratio

1.9545

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0012

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 0.571

Element Family

3d-TM

Solute Fraction

0.429

Interstitial Fraction

0.286

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

0.2272

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.862%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2561

smaller = more stable mixing

VEC

7.571

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-46.768

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnnv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295859

Reference Citation

The crystal structure and related material properties of Sc(Ni2P)2 were obtained from the Materials Project database (MP-ID: mp-3295859, 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_Sc(Ni2P)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.53135877
_cell_length_b   6.90196987
_cell_length_c   6.90196937
_cell_angle_alpha   89.99742396
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc(Ni2P)2
_chemical_formula_sum   'Sc2 Ni8 P4'
_cell_volume   168.22398962
_cell_formula_units_Z   2
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  0.50000000  0.00000000  0.00000000  1.0
  Sc  Sc1  1  0.00000000  0.50000000  0.50000000  1.0
  Ni  Ni2  1  0.50000000  0.16707815  0.58208568  1.0
  Ni  Ni3  1  0.50000000  0.83292185  0.41791432  1.0
  Ni  Ni4  1  0.00000000  0.33294682  0.08209479  1.0
  Ni  Ni5  1  0.00000000  0.66705318  0.91790521  1.0
  Ni  Ni6  1  0.50000000  0.58208568  0.16707815  1.0
  Ni  Ni7  1  0.50000000  0.41791432  0.83292185  1.0
  Ni  Ni8  1  0.00000000  0.08209479  0.33294682  1.0
  Ni  Ni9  1  0.00000000  0.91790521  0.66705318  1.0
  P  P10  1  0.50000000  0.72097286  0.72097286  1.0
  P  P11  1  0.50000000  0.27902714  0.27902714  1.0
  P  P12  1  0.00000000  0.77908108  0.22091892  1.0
  P  P13  1  0.00000000  0.22091892  0.77908108  1.0

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