YbHf(Ni2P)4

高熵材料 HEA

MP-ID: mp-3295753 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

YbHf(Ni2P)4

MP-ID

mp-3295753

Elements

Sites

Density

9.2384

g/cm³

Volume

169.85

Å³

Cell a

6.9373

Cell b

6.9373

Cell c

3.5295

α Angle

90.00

β Angle

90.00

γ Angle

90.64

Space Group

Cmmm

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
17.98	4.9328	7.4	(1,-1,0)
18.19	4.8779	7.7	(1,1,0)
25.68	3.4684	25.1	(2,0,0)
28.37	3.1458	39.1	(1,0,1)
31.16	2.8704	3.6	(1,-1,1)
31.28	2.8595	3.2	(1,1,1)
36.43	2.4664	10.7	(2,-2,0)
36.85	2.4390	9.7	(2,2,0)
38.54	2.3360	95.1	(2,-1,1)
38.74	2.3243	100.0	(2,1,1)
41.01	2.2010	45.6	(3,-1,0)
41.29	2.1863	41.8	(3,1,0)
44.83	2.0217	16.8	(2,-2,1)
45.19	2.0065	18.9	(2,2,1)
46.98	1.9342	4.5	(3,0,1)
46.98	1.9339	3.8	(3,-2,0)
47.50	1.9141	2.6	(3,2,0)
48.76	1.8676	18.7	(3,-1,1)
49.01	1.8586	16.1	(3,1,1)
51.80	1.7648	33.7	(0,0,2)
52.79	1.7342	2.0	(4,0,0)
54.07	1.6960	3.6	(3,-2,1)
54.39	1.6869	8.1	(4,-1,0)
54.54	1.6826	3.2	(3,2,1)

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Energy Properties

Formation Energy/atom

-0.83408

eV/atom

Energy/atom

-16.08714

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.0871

eV/atom

Volume/atom

12.13

Å³

c/a Ratio

0.5088

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.1711

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001010

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

1.0547

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7689

J/mol·K

Ω Parameter

0.3779

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.285%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3088

smaller = more stable mixing

VEC

8.429

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-30.989

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7608

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnjt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295753

Reference Citation

The crystal structure and related material properties of YbHf(Ni2P)4 were obtained from the Materials Project database (MP-ID: mp-3295753, 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_YbHf(Ni2P)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.93730601
_cell_length_b   6.93730601
_cell_length_c   3.52953678
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.64032893
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbHf(Ni2P)4
_chemical_formula_sum   'Yb1 Hf1 Ni8 P4'
_cell_volume   169.85263672
_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
  Yb  Yb0  1  0.00000000  0.00000000  0.50000000  1.0
  Hf  Hf1  1  0.50000000  0.50000000  0.00000000  1.0
  Ni  Ni2  1  0.83415973  0.41650865  0.50000000  1.0
  Ni  Ni3  1  0.16584027  0.58349135  0.50000000  1.0
  Ni  Ni4  1  0.41650865  0.83415973  0.50000000  1.0
  Ni  Ni5  1  0.58349135  0.16584027  0.50000000  1.0
  Ni  Ni6  1  0.33490687  0.08399037  0.00000000  1.0
  Ni  Ni7  1  0.66509313  0.91600963  0.00000000  1.0
  Ni  Ni8  1  0.91600963  0.66509313  0.00000000  1.0
  Ni  Ni9  1  0.08399037  0.33490687  0.00000000  1.0
  P  P10  1  0.22745626  0.77254374  0.00000000  1.0
  P  P11  1  0.28644261  0.28644261  0.50000000  1.0
  P  P12  1  0.71355739  0.71355739  0.50000000  1.0
  P  P13  1  0.77254374  0.22745626  0.00000000  1.0

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