HoHfCo4P3

高熵材料 HEA

MP-ID: mp-3296198 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

HoHfCo4P3

MP-ID

mp-3296198

Elements

Sites

Density

9.5911

g/cm³

Volume

465.44

Å³

Cell a

12.1168

Cell b

12.1168

Cell c

3.6620

α Angle

90.00

β Angle

90.00

γ Angle

120.04

Space Group

Amm2

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
14.62	6.0584	1.4	(2,-1,-1,0)
14.63	6.0549	1.4	(1,1,-2,0)
16.90	5.2477	1.5	(2,-2,0,0)
16.91	5.2447	2.0	(2,0,-2,0)
22.41	3.9666	10.1	(3,-2,-1,0)
22.42	3.9656	9.6	(3,-1,-2,0)
22.43	3.9640	10.1	(2,1,-3,0)
24.31	3.6620	1.6	(0,0,0,1)
25.48	3.4965	1.2	(3,0,-3,0)
25.77	3.4576	7.6	(1,-1,0,1)
25.77	3.4574	14.6	(1,0,-1,1)
28.48	3.1340	11.7	(2,-1,-1,1)
28.48	3.1335	5.7	(1,1,-2,1)
29.49	3.0292	14.8	(4,-2,-2,0)
29.50	3.0275	7.9	(2,2,-4,0)
29.75	3.0031	1.3	(2,-2,0,1)
29.76	3.0025	3.4	(2,0,-2,1)
30.72	2.9108	5.2	(4,-3,-1,0)
30.73	2.9098	5.5	(4,-1,-3,0)
30.74	2.9089	5.1	(3,1,-4,0)
35.49	2.5296	6.3	(3,-3,0,1)
35.50	2.5289	13.0	(3,0,-3,1)
37.35	2.4075	3.4	(5,-3,-2,0)
37.36	2.4072	3.6	(5,-2,-3,0)

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Energy Properties

Formation Energy/atom

-0.99738

eV/atom

Energy/atom

-18.55026

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.5503

eV/atom

Volume/atom

12.93

Å³

c/a Ratio

0.3022

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.2048

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000440

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 0.444

Element Family

3d-TM

Solute Fraction

0.556

Interstitial Fraction

0.333

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2149

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.1006

J/mol·K

Ω Parameter

1.5157

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.627%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3395

smaller = more stable mixing

VEC

7.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.081

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8764

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfoaw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296198

Reference Citation

The crystal structure and related material properties of HoHfCo4P3 were obtained from the Materials Project database (MP-ID: mp-3296198, 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_HoHfCo4P3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.11674642
_cell_length_b   12.11674674
_cell_length_c   3.66202455
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.03763645
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HoHfCo4P3
_chemical_formula_sum   'Ho4 Hf4 Co16 P12'
_cell_volume   465.43506795
_cell_formula_units_Z   4
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  0.81932890  0.00053590  0.50000000  1.0
  Ho  Ho1  1  0.00053590  0.81932890  0.50000000  1.0
  Ho  Ho2  1  0.33340912  0.66708178  0.00000000  1.0
  Ho  Ho3  1  0.66708178  0.33340912  0.00000000  1.0
  Hf  Hf4  1  0.18284843  0.18284843  0.50000000  1.0
  Hf  Hf5  1  0.44083957  0.00077032  0.00000000  1.0
  Hf  Hf6  1  0.00077032  0.44083957  0.00000000  1.0
  Hf  Hf7  1  0.55705277  0.55705277  0.00000000  1.0
  Co  Co8  1  0.27877014  0.00356000  0.50000000  1.0
  Co  Co9  1  0.00356000  0.27877014  0.50000000  1.0
  Co  Co10  1  0.71980048  0.71980048  0.50000000  1.0
  Co  Co11  1  0.62694356  0.80429300  0.00000000  1.0
  Co  Co12  1  0.19498316  0.82400208  0.00000000  1.0
  Co  Co13  1  0.17736737  0.36882133  0.00000000  1.0
  Co  Co14  1  0.36882133  0.17736737  0.00000000  1.0
  Co  Co15  1  0.80429300  0.62694356  0.00000000  1.0
  Co  Co16  1  0.82400208  0.19498316  0.00000000  1.0
  Co  Co17  1  0.51914613  0.87549964  0.50000000  1.0
  Co  Co18  1  0.12547244  0.64450556  0.50000000  1.0
  Co  Co19  1  0.35319511  0.47694163  0.50000000  1.0
  Co  Co20  1  0.47694163  0.35319511  0.50000000  1.0
  Co  Co21  1  0.87549964  0.51914613  0.50000000  1.0
  Co  Co22  1  0.64450556  0.12547244  0.50000000  1.0
  Co  Co23  1  0.00325158  0.00325158  0.00000000  1.0
  P  P24  1  0.17689969  0.00323967  0.00000000  1.0
  P  P25  1  0.00323967  0.17689969  0.00000000  1.0
  P  P26  1  0.82432670  0.82432670  0.00000000  1.0
  P  P27  1  0.52081370  0.69258239  0.50000000  1.0
  P  P28  1  0.30671676  0.82941384  0.50000000  1.0
  P  P29  1  0.17217053  0.47949998  0.50000000  1.0
  P  P30  1  0.47949998  0.17217053  0.50000000  1.0
  P  P31  1  0.69258239  0.52081370  0.50000000  1.0
  P  P32  1  0.82941384  0.30671676  0.50000000  1.0
  P  P33  1  0.64887132  0.99965778  0.00000000  1.0
  P  P34  1  0.99965778  0.64887132  0.00000000  1.0
  P  P35  1  0.34739063  0.34739063  0.00000000  1.0

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