HfSc3(NiP)6

高熵材料 HEA

MP-ID: mp-3293384 · Space group: Pmc2_1 (#26)

Materials Project API

Basic Information

Formula

HfSc3(NiP)6

MP-ID

mp-3293384

Elements

Sites

Density

6.4092

g/cm³

Volume

441.15

Å³

Cell a

3.6355

Cell b

9.9598

Cell c

12.1833

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmc2_1

Point Group

mm2

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
8.88	9.9598	73.0	(0,1,0)
14.54	6.0917	14.5	(0,0,2)
17.06	5.1967	42.7	(0,1,2)
17.81	4.9799	22.6	(0,2,0)
19.25	4.6097	50.4	(0,2,1)
24.49	3.6355	11.0	(1,0,0)
26.09	3.4151	6.3	(1,1,0)
27.12	3.2884	18.8	(1,1,1)
27.85	3.2032	24.0	(0,3,1)
28.36	3.1473	16.6	(0,2,3)
28.59	3.1218	26.2	(1,0,2)
29.32	3.0458	24.4	(0,0,4)
30.00	2.9789	9.9	(1,1,2)
30.44	2.9363	2.5	(1,2,0)
30.70	2.9127	9.5	(0,1,4)
31.34	2.8546	100.0	(1,2,1)
33.89	2.6451	3.7	(1,2,2)
34.31	2.6138	17.2	(1,1,3)
34.91	2.5704	20.1	(0,3,3)
36.07	2.4900	15.7	(0,4,0)
36.66	2.4516	26.4	(1,3,0)
36.84	2.4395	28.3	(0,4,1)
37.42	2.4034	17.5	(1,3,1)
37.81	2.3795	78.1	(1,2,3)

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Energy Properties

Formation Energy/atom

-1.13385

eV/atom

Energy/atom

-13.96196

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.9620

eV/atom

Volume/atom

13.79

Å³

c/a Ratio

3.3512

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0104

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 0.375

Element Family

3d-TM

Solute Fraction

0.625

Interstitial Fraction

0.375

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2228

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.1662

J/mol·K

Ω Parameter

0.2111

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.701%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3287

smaller = more stable mixing

VEC

6.438

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-60.860

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8820

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjwq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293384

Reference Citation

The crystal structure and related material properties of HfSc3(NiP)6 were obtained from the Materials Project database (MP-ID: mp-3293384, 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_HfSc3(NiP)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.63553343
_cell_length_b   9.95983364
_cell_length_c   12.18332056
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfSc3(NiP)6
_chemical_formula_sum   'Hf2 Sc6 Ni12 P12'
_cell_volume   441.14960809
_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
  Hf  Hf0  1  0.25000000  0.33887849  0.99735241  1.0
  Hf  Hf1  1  0.25000000  0.16112151  0.49735241  1.0
  Sc  Sc2  1  0.75000000  0.65910409  0.00286970  1.0
  Sc  Sc3  1  0.75000000  0.84089591  0.50286970  1.0
  Sc  Sc4  1  0.25000000  0.42761393  0.71201673  1.0
  Sc  Sc5  1  0.25000000  0.07238607  0.21201673  1.0
  Sc  Sc6  1  0.75000000  0.57197687  0.28808057  1.0
  Sc  Sc7  1  0.75000000  0.92802313  0.78808057  1.0
  Ni  Ni8  1  0.25000000  0.90669231  0.98170641  1.0
  Ni  Ni9  1  0.25000000  0.59330769  0.48170641  1.0
  Ni  Ni10  1  0.75000000  0.09463755  0.01874381  1.0
  Ni  Ni11  1  0.75000000  0.40536245  0.51874381  1.0
  Ni  Ni12  1  0.25000000  0.13495129  0.71828892  1.0
  Ni  Ni13  1  0.25000000  0.36504871  0.21828892  1.0
  Ni  Ni14  1  0.75000000  0.86585539  0.28181311  1.0
  Ni  Ni15  1  0.75000000  0.63414461  0.78181311  1.0
  Ni  Ni16  1  0.25000000  0.77463572  0.16489890  1.0
  Ni  Ni17  1  0.25000000  0.72536428  0.66489890  1.0
  Ni  Ni18  1  0.75000000  0.22644207  0.83504614  1.0
  Ni  Ni19  1  0.75000000  0.27355793  0.33504614  1.0
  P  P20  1  0.25000000  0.10323019  0.89807041  1.0
  P  P21  1  0.25000000  0.39676981  0.39807041  1.0
  P  P22  1  0.75000000  0.89686858  0.10211940  1.0
  P  P23  1  0.75000000  0.60313142  0.60211940  1.0
  P  P24  1  0.25000000  0.73774727  0.85343785  1.0
  P  P25  1  0.25000000  0.76225273  0.35343785  1.0
  P  P26  1  0.75000000  0.26421084  0.14498889  1.0
  P  P27  1  0.75000000  0.23578916  0.64498889  1.0
  P  P28  1  0.25000000  0.55485020  0.12602687  1.0
  P  P29  1  0.25000000  0.94514980  0.62602687  1.0
  P  P30  1  0.75000000  0.44429314  0.87453789  1.0
  P  P31  1  0.75000000  0.05570686  0.37453789  1.0

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