Hf6CoBi2

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-31383 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

Hf6CoBi2

MP-ID

mp-31383

Elements

Sites

Density

13.4883

g/cm³

Volume

190.55

Å³

Cell a

7.8026

Cell b

7.8026

Cell c

3.6142

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
22.79	3.9013	3.3	(2,-1,-1,0)
24.63	3.6142	6.3	(0,0,0,1)
33.81	2.6513	100.0	(2,-1,-1,1)
35.14	2.5540	10.2	(1,-3,2,0)
35.14	2.5540	50.9	(3,-1,-2,0)
36.40	2.4681	52.0	(2,0,-2,1)
40.03	2.2524	23.8	(3,-3,0,0)
40.03	2.2524	11.9	(3,0,-3,0)
43.38	2.0858	5.7	(1,-3,2,1)
43.38	2.0858	28.3	(3,-1,-2,1)
46.56	1.9506	6.4	(4,-2,-2,0)
48.58	1.8741	2.9	(3,-4,1,0)
48.58	1.8741	2.9	(4,-1,-3,0)
50.50	1.8071	17.8	(0,0,0,2)
53.37	1.7166	1.3	(2,-4,2,1)
53.37	1.7166	2.6	(4,-2,-2,1)
55.21	1.6637	11.7	(4,-1,-3,1)
59.64	1.5502	2.4	(5,-2,-3,0)
60.50	1.5304	1.3	(0,4,-4,1)
60.50	1.5304	2.6	(4,0,-4,1)
63.01	1.4752	7.7	(2,-3,1,2)
63.01	1.4752	15.4	(3,-1,-2,2)
63.04	1.4746	9.4	(5,-1,-4,0)
65.52	1.4247	22.4	(5,-2,-3,1)

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Energy Properties

Formation Energy/atom

-0.25888

eV/atom

Energy/atom

-44.83080

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-44.8308

eV/atom

Volume/atom

21.17

Å³

c/a Ratio

0.4632

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

107.370

GPa

G_VRH

59.853

GPa

Young's Modulus E

151.422

GPa

Poisson Ratio ν

0.265

Pugh Ratio K/G

1.794

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

0.201

Lame λ

67.468

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Hf · 0.667

Element Family

5d-TM

Solute Fraction

0.333

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8487

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.0560

J/mol·K

Ω Parameter

1.1031

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.929%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3197

smaller = more stable mixing

VEC

4.778

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.717

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7725

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadnepn aaadslxm aaaemiys aaaetzjs aaafcrwo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-31383

Reference Citation

The crystal structure and related material properties of Hf6CoBi2 were obtained from the Materials Project database (MP-ID: mp-31383, 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_Hf6CoBi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.80255942
_cell_length_b   7.80256000
_cell_length_c   3.61418807
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000186
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf6CoBi2
_chemical_formula_sum   'Hf6 Co1 Bi2'
_cell_volume   190.55290472
_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  0.61144293  0.00000000  0.50000000  1.0
  Hf  Hf1  1  0.38855707  0.38855707  0.50000000  1.0
  Hf  Hf2  1  -0.00000000  0.61144293  0.50000000  1.0
  Hf  Hf3  1  0.23338912  -0.00000000  0.00000000  1.0
  Hf  Hf4  1  0.76661088  0.76661088  -0.00000000  1.0
  Hf  Hf5  1  0.00000000  0.23338912  0.00000000  1.0
  Co  Co6  1  -0.00000000  -0.00000000  0.50000000  1.0
  Bi  Bi7  1  0.33333300  0.66666700  0.00000000  1.0
  Bi  Bi8  1  0.66666700  0.33333300  0.00000000  1.0

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