Hf6Mn3Co3N2

高熵材料 HEA

MP-ID: mp-3295487 · Space group: Ima2 (#46)

Materials Project API

Basic Information

Formula

Hf6Mn3Co3N2

MP-ID

mp-3295487

Elements

Sites

Density

11.9234

g/cm³

Volume

401.25

Å³

Cell a

8.2575

Cell b

8.2807

Cell c

8.2807

α Angle

60.10

β Angle

60.09

γ Angle

60.09

Space Group

Ima2

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
13.08	6.7695	40.5	(0,1,0)
13.12	6.7499	35.0	(1,0,0)
21.43	4.1467	3.6	(0,1,-1)
21.46	4.1403	16.3	(1,0,-1)
21.52	4.1287	4.7	(2,1,1)
25.21	3.5333	3.0	(1,1,-1)
25.27	3.5249	2.5	(2,1,0)
30.51	2.9295	41.4	(0,2,2)
30.55	2.9258	82.7	(2,2,0)
33.30	2.6906	27.3	(0,2,-1)
33.33	2.6884	56.7	(1,0,-2)
33.38	2.6847	12.4	(2,0,-1)
33.38	2.6847	37.3	(2,3,2)
33.44	2.6796	26.0	(3,1,1)
37.59	2.3929	26.1	(1,1,-2)
37.59	2.3929	78.4	(1,3,0)
37.59	2.3927	27.4	(0,1,3)
37.59	2.3927	27.4	(0,3,1)
37.65	2.3892	23.7	(2,-1,-1)
37.65	2.3892	23.7	(2,3,3)
37.70	2.3860	100.0	(3,1,0)
39.95	2.2565	47.9	(0,0,3)
39.95	2.2565	47.9	(0,3,0)
39.98	2.2553	59.2	(0,3,2)

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Energy Properties

Formation Energy/atom

-0.84124

eV/atom

Energy/atom

-27.47828

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.4783

eV/atom

Volume/atom

14.33

Å³

c/a Ratio

1.0028

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

9.7726

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.024360

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Hf · 0.429

Element Family

5d-TM

Solute Fraction

0.571

Interstitial Fraction

0.143

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3013

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.8191

J/mol·K

Ω Parameter

0.3013

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

21.178%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5798

smaller = more stable mixing

VEC

5.857

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-64.171

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9387

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmzn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295487

Reference Citation

The crystal structure and related material properties of Hf6Mn3Co3N2 were obtained from the Materials Project database (MP-ID: mp-3295487, 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_Hf6Mn3Co3N2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.25747681
_cell_length_b   8.28072693
_cell_length_c   8.28072748
_cell_angle_alpha   60.10179860
_cell_angle_beta   60.09284370
_cell_angle_gamma   60.09283604
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf6Mn3Co3N2
_chemical_formula_sum   'Hf12 Mn6 Co6 N4'
_cell_volume   401.24651711
_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  0.19138641  0.18607907  0.81241194  1.0
  Hf  Hf1  1  0.44444706  0.05184893  0.05925594  1.0
  Hf  Hf2  1  0.06071474  0.43642887  0.44214165  1.0
  Hf  Hf3  1  0.43987841  0.43758806  0.06392093  1.0
  Hf  Hf4  1  0.44386210  0.05223843  0.44587640  1.0
  Hf  Hf5  1  0.05861359  0.43758806  0.06392093  1.0
  Hf  Hf6  1  0.81012159  0.18607907  0.81241194  1.0
  Hf  Hf7  1  0.80555294  0.19074406  0.19815107  1.0
  Hf  Hf8  1  0.18928526  0.80785835  0.81357113  1.0
  Hf  Hf9  1  0.19197693  0.80412360  0.19776157  1.0
  Hf  Hf10  1  0.05802307  0.05223843  0.44587640  1.0
  Hf  Hf11  1  0.80613790  0.80412360  0.19776157  1.0
  Mn  Mn12  1  0.62742737  0.12212355  0.62302271  1.0
  Mn  Mn13  1  0.62257263  0.62697729  0.12787645  1.0
  Mn  Mn14  1  0.12500000  0.62959224  0.62040776  1.0
  Mn  Mn15  1  0.62500000  0.62959224  0.62040776  1.0
  Mn  Mn16  1  0.82293034  0.53015910  0.82398022  1.0
  Mn  Mn17  1  0.42706966  0.42601978  0.71984090  1.0
  Co  Co18  1  0.74692750  0.41994031  0.41251317  1.0
  Co  Co19  1  0.42061902  0.41994031  0.41251317  1.0
  Co  Co20  1  0.50307250  0.83748683  0.83005969  1.0
  Co  Co21  1  0.82938098  0.83748683  0.83005969  1.0
  Co  Co22  1  0.82907777  0.83628421  0.50556026  1.0
  Co  Co23  1  0.42092223  0.74443974  0.41371579  1.0
  N  N24  1  0.12356004  0.62574357  0.12713535  1.0
  N  N25  1  0.12643996  0.12286465  0.62425643  1.0
  N  N26  1  0.62500000  0.12220791  0.12779209  1.0
  N  N27  1  0.12500000  0.12220791  0.12779209  1.0

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