Hf3Sc(PRh)4

高熵材料 HEA

MP-ID: mp-3293697 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Hf3Sc(PRh)4

MP-ID

mp-3293697

Elements

Sites

Density

10.3297

g/cm³

Volume

179.39

Å³

Cell a

3.7715

Cell b

6.4477

Cell c

7.3771

α Angle

89.88

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

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
12.00	7.3771	28.9	(0,0,1)
13.73	6.4477	21.9	(0,1,0)
18.25	4.8599	11.0	(0,1,1)
18.29	4.8496	7.9	(0,1,-1)
23.59	3.7715	6.4	(1,0,0)
24.13	3.6885	5.0	(0,0,2)
26.54	3.3581	42.0	(1,0,1)
27.40	3.2555	8.8	(1,1,0)
27.67	3.2239	20.2	(0,2,0)
27.84	3.2046	5.1	(0,1,2)
27.89	3.1987	23.3	(0,1,-2)
29.99	2.9795	38.1	(1,1,1)
30.01	2.9772	4.5	(1,1,-1)
30.23	2.9564	5.0	(0,2,1)
30.28	2.9518	1.6	(0,2,-1)
34.00	2.6370	4.9	(1,0,2)
36.54	2.4590	1.9	(0,0,3)
36.67	2.4506	91.3	(1,2,0)
36.80	2.4421	100.0	(1,1,2)
36.84	2.4395	88.2	(1,1,-2)
36.99	2.4300	19.8	(0,2,2)
37.08	2.4248	28.7	(0,2,-2)
38.70	2.3268	76.4	(1,2,1)
38.74	2.3245	87.9	(1,2,-1)

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Energy Properties

Formation Energy/atom

-1.33289

eV/atom

Energy/atom

-24.61672

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.6167

eV/atom

Volume/atom

14.95

Å³

c/a Ratio

1.9560

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0011

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

P · 0.333

Element Family

Metalloid-Nonmetal

Solute Fraction

0.667

Interstitial Fraction

0.333

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2861

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6923

J/mol·K

Ω Parameter

0.4081

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.105%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4355

smaller = more stable mixing

VEC

5.917

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-42.682

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9277

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkir

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293697

Reference Citation

The crystal structure and related material properties of Hf3Sc(PRh)4 were obtained from the Materials Project database (MP-ID: mp-3293697, 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_Hf3Sc(PRh)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.77148243
_cell_length_b   6.44773816
_cell_length_c   7.37708086
_cell_angle_alpha   89.87754551
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3Sc(PRh)4
_chemical_formula_sum   'Hf3 Sc1 P4 Rh4'
_cell_volume   179.39198405
_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  0.75000000  0.47041145  0.82049495  1.0
  Hf  Hf1  1  0.75000000  0.97056179  0.68027597  1.0
  Hf  Hf2  1  0.25000000  0.02896092  0.31920417  1.0
  Sc  Sc3  1  0.25000000  0.52978086  0.18127990  1.0
  P  P4  1  0.25000000  0.75812891  0.87621006  1.0
  P  P5  1  0.75000000  0.24086992  0.12347726  1.0
  P  P6  1  0.75000000  0.74194840  0.37682434  1.0
  P  P7  1  0.25000000  0.25926963  0.62246123  1.0
  Rh  Rh8  1  0.25000000  0.65067584  0.56285688  1.0
  Rh  Rh9  1  0.75000000  0.34918918  0.43869732  1.0
  Rh  Rh10  1  0.75000000  0.85093876  0.06211302  1.0
  Rh  Rh11  1  0.25000000  0.14926136  0.93610791  1.0

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