HoZr(Ni2P)4

高熵材料 HEA

MP-ID: mp-3295386 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

HoZr(Ni2P)4

MP-ID

mp-3295386

Elements

Sites

Density

8.1835

g/cm³

Volume

172.40

Å³

Cell a

6.9612

Cell b

6.9612

Cell c

3.5577

α Angle

90.00

β Angle

90.00

γ Angle

90.54

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
12.72	6.9609	12.5	(1,0,0)
25.03	3.5577	1.7	(0,0,1)
25.59	3.4805	13.7	(2,0,0)
28.17	3.1679	20.7	(1,0,1)
28.57	3.1249	6.3	(2,-1,0)
31.07	2.8787	13.1	(1,1,1)
36.10	2.4879	3.1	(2,0,1)
36.33	2.4728	8.0	(2,-2,0)
36.69	2.4495	7.0	(2,2,0)
38.34	2.3478	93.4	(2,-1,1)
38.51	2.3378	100.0	(2,1,1)
38.81	2.3203	1.5	(3,0,0)
40.88	2.2075	45.2	(3,-1,0)
41.12	2.1950	41.3	(3,1,0)
44.63	2.0305	34.3	(2,-2,1)
44.93	2.0176	17.9	(2,2,1)
46.85	1.9391	2.0	(3,-2,0)
47.29	1.9222	7.8	(3,2,0)
48.53	1.8758	15.8	(3,-1,1)
48.75	1.8681	35.7	(3,1,1)
51.36	1.7789	39.7	(0,0,2)
53.84	1.7026	1.1	(3,-2,1)
54.21	1.6920	17.2	(4,-1,0)
54.47	1.6845	7.7	(4,1,0)

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Energy Properties

Formation Energy/atom

-0.85089

eV/atom

Energy/atom

-14.24326

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.2433

eV/atom

Volume/atom

12.31

Å³

c/a Ratio

0.5111

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.2258

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001310

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

0.3606

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.381%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2817

smaller = more stable mixing

VEC

8.214

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-32.929

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7608

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmvq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295386

Reference Citation

The crystal structure and related material properties of HoZr(Ni2P)4 were obtained from the Materials Project database (MP-ID: mp-3295386, 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_HoZr(Ni2P)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.96122509
_cell_length_b   6.96122509
_cell_length_c   3.55773200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.54193396
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HoZr(Ni2P)4
_chemical_formula_sum   'Ho1 Zr1 Ni8 P4'
_cell_volume   172.39519488
_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
  Ho  Ho0  1  0.00000000  0.00000000  0.50000000  1.0
  Zr  Zr1  1  0.50000000  0.50000000  0.00000000  1.0
  Ni  Ni2  1  0.33465342  0.08368952  0.00000000  1.0
  Ni  Ni3  1  0.58295254  0.16519855  0.50000000  1.0
  Ni  Ni4  1  0.41704746  0.83480145  0.50000000  1.0
  Ni  Ni5  1  0.66534658  0.91631048  0.00000000  1.0
  Ni  Ni6  1  0.16519855  0.58295254  0.50000000  1.0
  Ni  Ni7  1  0.83480145  0.41704746  0.50000000  1.0
  Ni  Ni8  1  0.08368952  0.33465342  0.00000000  1.0
  Ni  Ni9  1  0.91631048  0.66534658  0.00000000  1.0
  P  P10  1  0.77295983  0.22704017  0.00000000  1.0
  P  P11  1  0.71359117  0.71359117  0.50000000  1.0
  P  P12  1  0.28640883  0.28640883  0.50000000  1.0
  P  P13  1  0.22704017  0.77295983  0.00000000  1.0

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