Hf(CoGe)6

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1103545 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

Hf(CoGe)6

MP-ID

mp-1103545

Elements

Sites

Density

9.3468

g/cm³

Volume

171.96

Å³

Cell a

5.0466

Cell b

5.0466

Cell c

7.7966

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6/mmm

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

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
11.35	7.7966	13.1	(0,0,0,1)
20.32	4.3705	2.7	(1,0,-1,0)
23.33	3.8123	14.8	(1,0,-1,1)
30.73	2.9092	6.1	(1,0,-1,2)
34.51	2.5989	10.6	(0,0,0,3)
35.58	2.5233	73.6	(2,-1,-1,0)
37.46	2.4007	4.5	(2,-1,-1,1)
40.38	2.2338	43.9	(1,0,-1,3)
41.32	2.1852	38.1	(2,0,-2,0)
41.32	2.1852	19.0	(0,2,-2,0)
42.68	2.1183	100.0	(2,-1,-1,2)
42.99	2.1041	3.3	(2,0,-2,1)
46.60	1.9492	25.3	(0,0,0,4)
47.71	1.9062	41.0	(2,0,-2,2)
50.41	1.8104	23.1	(2,-1,-1,3)
51.32	1.7801	7.2	(1,0,-1,4)
54.89	1.6726	16.9	(2,0,-2,3)
56.99	1.6160	1.9	(2,1,-3,1)
59.97	1.5425	8.8	(2,-1,-1,4)
60.91	1.5210	1.6	(3,-1,-2,2)
63.33	1.4686	1.7	(1,0,-1,5)
63.90	1.4568	9.0	(3,0,-3,0)
63.90	1.4568	4.5	(0,3,-3,0)
64.01	1.4546	5.7	(2,0,-2,4)

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Energy Properties

Formation Energy/atom

-0.30421

eV/atom

Energy/atom

-6.49620

eV/atom

Energy above Hull

0.0205

eV/atom

Uncorrected Energy

-6.4962

eV/atom

Volume/atom

13.23

Å³

c/a Ratio

1.5449

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0604

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000350

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 0.462

Element Family

3d-TM

Solute Fraction

0.538

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9110

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.5742

J/mol·K

Ω Parameter

1.9271

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.099%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1829

smaller = more stable mixing

VEC

6.308

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.162

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8292

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaeixhb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1103545

Reference Citation

The crystal structure and related material properties of Hf(CoGe)6 were obtained from the Materials Project database (MP-ID: mp-1103545, 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_Hf(CoGe)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.04656400
_cell_length_b   5.04656346
_cell_length_c   7.79660900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000355
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf(CoGe)6
_chemical_formula_sum   'Hf1 Co6 Ge6'
_cell_volume   171.96018157
_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  0.00000000  0.00000000  0.00000000  1.0
  Co  Co1  1  0.50000000  0.50000000  0.75099600  1.0
  Co  Co2  1  0.50000000  0.00000000  0.75099600  1.0
  Co  Co3  1  0.00000000  0.50000000  0.75099600  1.0
  Co  Co4  1  0.50000000  0.50000000  0.24900400  1.0
  Co  Co5  1  0.50000000  0.00000000  0.24900400  1.0
  Co  Co6  1  0.00000000  0.50000000  0.24900400  1.0
  Ge  Ge7  1  0.66666700  0.33333300  0.00000000  1.0
  Ge  Ge8  1  0.33333300  0.66666700  0.00000000  1.0
  Ge  Ge9  1  0.66666700  0.33333300  0.50000000  1.0
  Ge  Ge10  1  0.33333300  0.66666700  0.50000000  1.0
  Ge  Ge11  1  0.00000000  0.00000000  0.66042900  1.0
  Ge  Ge12  1  0.00000000  0.00000000  0.33957100  1.0

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