Hf2(Al3Co)3

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3295037 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Hf2(Al3Co)3

MP-ID

mp-3295037

Elements

Sites

Density

6.4220

g/cm³

Volume

401.62

Å³

Cell a

7.2032

Cell b

7.2032

Cell c

8.8866

α Angle

90.00

β Angle

90.00

γ Angle

119.42

Space Group

Cmcm

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
14.12	6.2741	19.0	(1,0,-1,0)
14.24	6.2200	22.0	(1,-1,0,0)
17.30	5.1254	62.4	(1,0,-1,1)
19.98	4.4433	11.9	(0,0,0,2)
24.55	3.6261	10.2	(1,0,-1,2)
24.62	3.6155	10.8	(1,-1,0,2)
26.51	3.3628	46.1	(1,1,-2,1)
26.71	3.3378	94.3	(2,-1,-1,1)
28.45	3.1371	3.4	(2,0,-2,0)
28.70	3.1100	15.6	(2,-2,0,0)
30.21	2.9582	20.0	(2,0,-2,1)
31.82	2.8125	32.3	(1,1,-2,2)
31.99	2.7978	60.9	(2,-1,-1,2)
33.45	2.6787	16.1	(1,0,-1,3)
35.01	2.5627	7.0	(2,0,-2,2)
35.22	2.5479	29.4	(2,-2,0,2)
37.84	2.3773	14.7	(2,1,-3,0)
38.09	2.3626	2.2	(3,-1,-2,0)
38.24	2.3538	3.1	(3,-2,-1,0)
39.23	2.2966	1.8	(2,1,-3,1)
39.24	2.2958	49.7	(1,1,-2,3)
39.39	2.2878	100.0	(2,-1,-1,3)
39.47	2.2832	32.3	(3,-1,-2,1)
39.61	2.2754	2.7	(3,-2,-1,1)

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Energy Properties

Formation Energy/atom

-0.53230

eV/atom

Energy/atom

-14.14618

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.1462

eV/atom

Volume/atom

14.34

Å³

c/a Ratio

1.2337

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Al · 0.643

Element Family

PostTransition-Noble

Solute Fraction

0.357

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8921

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.4171

J/mol·K

Ω Parameter

0.3347

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.194%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1708

smaller = more stable mixing

VEC

4.429

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-29.627

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8120

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmif

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295037

Reference Citation

The crystal structure and related material properties of Hf2(Al3Co)3 were obtained from the Materials Project database (MP-ID: mp-3295037, 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_Hf2(Al3Co)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.20321804
_cell_length_b   7.20321804
_cell_length_c   8.88660276
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.42305694
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2(Al3Co)3
_chemical_formula_sum   'Hf4 Al18 Co6'
_cell_volume   401.61980153
_cell_formula_units_Z   2
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  0.99177068  0.67357745  0.25000000  1.0
  Hf  Hf1  1  0.00822932  0.32642255  0.75000000  1.0
  Hf  Hf2  1  0.67357745  0.99177068  0.25000000  1.0
  Hf  Hf3  1  0.32642255  0.00822932  0.75000000  1.0
  Al  Al4  1  0.99448408  0.33503033  0.07372296  1.0
  Al  Al5  1  0.00551592  0.66496967  0.92627704  1.0
  Al  Al6  1  0.00551592  0.66496967  0.57372296  1.0
  Al  Al7  1  0.33503033  0.99448408  0.42627704  1.0
  Al  Al8  1  0.99448408  0.33503033  0.42627704  1.0
  Al  Al9  1  0.66496967  0.00551592  0.57372296  1.0
  Al  Al10  1  0.66496967  0.00551592  0.92627704  1.0
  Al  Al11  1  0.33503033  0.99448408  0.07372296  1.0
  Al  Al12  1  0.33910822  0.56128968  0.25000000  1.0
  Al  Al13  1  0.66089178  0.43871032  0.75000000  1.0
  Al  Al14  1  0.56128968  0.33910822  0.25000000  1.0
  Al  Al15  1  0.43871032  0.66089178  0.75000000  1.0
  Al  Al16  1  0.33026884  0.33026884  0.54611658  1.0
  Al  Al17  1  0.66973116  0.66973116  0.45388342  1.0
  Al  Al18  1  0.66973116  0.66973116  0.04611658  1.0
  Al  Al19  1  0.33026884  0.33026884  0.95388342  1.0
  Al  Al20  1  0.11973044  0.11973044  0.25000000  1.0
  Al  Al21  1  0.88026956  0.88026956  0.75000000  1.0
  Co  Co22  1  0.67274696  0.32725304  0.00000000  1.0
  Co  Co23  1  0.32725304  0.67274696  0.00000000  1.0
  Co  Co24  1  0.32725304  0.67274696  0.50000000  1.0
  Co  Co25  1  0.67274696  0.32725304  0.50000000  1.0
  Co  Co26  1  0.00000000  0.00000000  0.00000000  1.0
  Co  Co27  1  0.00000000  0.00000000  0.50000000  1.0

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