Hf4Al2CrRe5

高熵材料 HEA

MP-ID: mp-3293564 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Hf4Al2CrRe5

MP-ID

mp-3293564

Elements

Sites

Density

14.6041

g/cm³

Volume

199.09

Å³

Cell a

5.2247

Cell b

5.1855

Cell c

8.5068

α Angle

90.00

β Angle

90.00

γ Angle

120.25

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
10.40	8.5068	11.4	(0,0,1)
19.67	4.5133	10.3	(1,0,0)
19.67	4.5133	10.3	(1,-1,0)
19.82	4.4794	3.7	(0,1,0)
20.88	4.2534	32.9	(0,0,2)
22.30	3.9869	2.8	(1,0,1)
22.43	3.9635	12.8	(0,1,1)
28.84	3.0954	28.1	(1,0,2)
28.95	3.0844	26.3	(0,1,2)
31.55	2.8356	1.2	(0,0,3)
34.33	2.6123	3.4	(2,-1,0)
34.60	2.5927	13.2	(1,1,0)
34.60	2.5927	13.2	(1,-2,0)
35.96	2.4973	1.3	(2,-1,1)
36.22	2.4800	3.3	(1,1,1)
37.46	2.4010	100.0	(1,0,3)
37.54	2.3959	81.9	(0,1,3)
39.95	2.2566	38.8	(2,0,0)
40.27	2.2397	22.3	(0,2,0)
40.53	2.2260	66.5	(2,-1,2)
40.76	2.2138	36.4	(1,1,2)
40.76	2.2138	36.4	(1,-2,2)
41.40	2.1812	71.4	(2,0,1)
41.40	2.1812	71.4	(2,-2,1)

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Energy Properties

Formation Energy/atom

-0.50852

eV/atom

Energy/atom

-39.77488

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-39.7749

eV/atom

Volume/atom

16.59

Å³

c/a Ratio

1.6282

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0023

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

Re · 0.417

Element Family

5d-TM

Solute Fraction

0.583

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2367

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.2818

J/mol·K

Ω Parameter

0.7002

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.468%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2585

smaller = more stable mixing

VEC

5.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-38.381

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8921

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkdo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293564

Reference Citation

The crystal structure and related material properties of Hf4Al2CrRe5 were obtained from the Materials Project database (MP-ID: mp-3293564, 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

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Raw CIF Data

# generated using pymatgen
data_Hf4Al2CrRe5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22468731
_cell_length_b   5.18552659
_cell_length_c   8.50681281
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.25011924
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf4Al2CrRe5
_chemical_formula_sum   'Hf4 Al2 Cr1 Re5'
_cell_volume   199.09051443
_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  0.33338125  0.66676249  0.43569264  1.0
  Hf  Hf1  1  0.66656535  0.33312969  0.93328799  1.0
  Hf  Hf2  1  0.66656535  0.33312969  0.56671201  1.0
  Hf  Hf3  1  0.33338125  0.66676249  0.06430736  1.0
  Al  Al4  1  0.00291044  0.00582088  0.99565063  1.0
  Al  Al5  1  0.00291044  0.00582088  0.50434937  1.0
  Cr  Cr6  1  0.16994616  0.33989532  0.75000000  1.0
  Re  Re7  1  0.83007048  0.17011111  0.25000000  1.0
  Re  Re8  1  0.34004263  0.17011111  0.25000000  1.0
  Re  Re9  1  0.65481220  0.82351451  0.75000000  1.0
  Re  Re10  1  0.83071416  0.66142532  0.25000000  1.0
  Re  Re11  1  0.16870031  0.82351451  0.75000000  1.0

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