Hf8Ni12(As3P)3

高熵材料 HEA

MP-ID: mp-3293399 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Hf8Ni12(As3P)3

MP-ID

mp-3293399

Elements

Sites

Density

10.2431

g/cm³

Volume

470.04

Å³

Cell a

3.6842

Cell b

10.2203

Cell c

12.4832

α Angle

89.98

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

Bravais Lattice

Stability

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
17.35	5.1101	1.6	(0,2,0)
18.76	4.7299	6.5	(0,2,1)
18.77	4.7285	5.0	(0,2,-1)
22.48	3.9548	22.1	(0,2,2)
22.49	3.9532	15.5	(0,2,-2)
23.07	3.8545	13.8	(0,1,3)
23.08	3.8533	10.7	(0,1,-3)
25.70	3.4659	20.4	(1,1,0)
26.69	3.3397	4.6	(1,1,1)
26.69	3.3395	6.4	(1,1,-1)
27.13	3.2869	18.1	(0,3,1)
27.14	3.2862	19.3	(0,3,-1)
28.13	3.1727	21.9	(1,0,2)
28.60	3.1208	16.0	(0,0,4)
29.48	3.0303	10.3	(1,1,2)
29.48	3.0299	4.9	(1,1,-2)
29.93	2.9851	9.2	(0,1,4)
29.94	2.9844	7.7	(0,1,-4)
30.76	2.9065	19.9	(1,2,1)
30.77	2.9062	23.4	(1,2,-1)
33.23	2.6957	20.3	(1,2,2)
33.24	2.6952	18.3	(1,2,-2)
33.65	2.6633	27.7	(1,1,3)
33.66	2.6629	27.5	(1,1,-3)

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Energy Properties

Formation Energy/atom

-0.84692

eV/atom

Energy/atom

-21.60836

eV/atom

Energy above Hull

0.0005

eV/atom

Uncorrected Energy

-21.6084

eV/atom

Volume/atom

14.69

Å³

c/a Ratio

3.3883

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0081

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

0.094

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2931

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.7506

J/mol·K

Ω Parameter

0.6885

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.949%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3440

smaller = more stable mixing

VEC

6.063

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-25.150

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9328

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjxf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293399

Reference Citation

The crystal structure and related material properties of Hf8Ni12(As3P)3 were obtained from the Materials Project database (MP-ID: mp-3293399, 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_Hf8Ni12(As3P)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.68421710
_cell_length_b   10.22027326
_cell_length_c   12.48320770
_cell_angle_alpha   89.97558802
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf8Ni12(As3P)3
_chemical_formula_sum   'Hf8 Ni12 As9 P3'
_cell_volume   470.03898345
_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
  Hf  Hf0  1  0.25000000  0.32660005  0.99469618  1.0
  Hf  Hf1  1  0.25000000  0.17191530  0.49423929  1.0
  Hf  Hf2  1  0.75000000  0.67344273  0.00734898  1.0
  Hf  Hf3  1  0.75000000  0.83221895  0.50399390  1.0
  Hf  Hf4  1  0.25000000  0.43066963  0.71075812  1.0
  Hf  Hf5  1  0.25000000  0.06313829  0.20394200  1.0
  Hf  Hf6  1  0.75000000  0.56244794  0.29483089  1.0
  Hf  Hf7  1  0.75000000  0.93722792  0.79532568  1.0
  Ni  Ni8  1  0.25000000  0.91435888  0.98727288  1.0
  Ni  Ni9  1  0.25000000  0.58712583  0.47804568  1.0
  Ni  Ni10  1  0.75000000  0.08702514  0.01382295  1.0
  Ni  Ni11  1  0.75000000  0.40505781  0.50772707  1.0
  Ni  Ni12  1  0.25000000  0.13833807  0.72309859  1.0
  Ni  Ni13  1  0.25000000  0.36169689  0.22080133  1.0
  Ni  Ni14  1  0.75000000  0.86210510  0.27706562  1.0
  Ni  Ni15  1  0.75000000  0.64082479  0.78485887  1.0
  Ni  Ni16  1  0.25000000  0.78496801  0.15869904  1.0
  Ni  Ni17  1  0.25000000  0.72280653  0.66284236  1.0
  Ni  Ni18  1  0.75000000  0.21527757  0.84205571  1.0
  Ni  Ni19  1  0.75000000  0.28152482  0.33797642  1.0
  As  As20  1  0.75000000  0.59982956  0.60115900  1.0
  As  As21  1  0.25000000  0.74523403  0.85708500  1.0
  As  As22  1  0.25000000  0.75872441  0.35378528  1.0
  As  As23  1  0.75000000  0.25655192  0.14458909  1.0
  As  As24  1  0.75000000  0.24290112  0.64551535  1.0
  As  As25  1  0.25000000  0.55409412  0.12637991  1.0
  As  As26  1  0.25000000  0.94828247  0.62569269  1.0
  As  As27  1  0.75000000  0.44608354  0.87603018  1.0
  As  As28  1  0.75000000  0.05378880  0.37288881  1.0
  P  P29  1  0.25000000  0.10287829  0.89976243  1.0
  P  P30  1  0.25000000  0.39494906  0.39699358  1.0
  P  P31  1  0.75000000  0.89790945  0.10071714  1.0

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