Hf9TiMnRe3

高熵材料 HEA

MP-ID: mp-3295585 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Hf9TiMnRe3

MP-ID

mp-3295585

Elements

Sites

Density

13.9695

g/cm³

Volume

539.15

Å³

Cell a

8.6119

Cell b

8.6119

Cell c

8.3943

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

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
11.87	7.4581	3.8	(1,0,-1,0)
20.63	4.3059	7.9	(2,-1,-1,0)
21.17	4.1971	4.5	(0,0,0,2)
23.86	3.7291	3.3	(2,0,-2,0)
24.33	3.6577	1.6	(1,0,-1,2)
26.15	3.4079	1.1	(2,0,-2,1)
29.72	3.0056	1.0	(2,-1,-1,2)
31.74	2.8189	7.3	(3,-1,-2,0)
32.11	2.7877	35.7	(2,0,-2,2)
34.23	2.6198	33.2	(1,0,-1,3)
36.13	2.4860	32.3	(3,0,-3,0)
37.74	2.3837	99.4	(3,0,-3,1)
38.47	2.3401	100.0	(3,-1,-2,2)
40.30	2.2381	21.2	(2,0,-2,3)
40.30	2.2381	42.4	(2,-2,0,3)
41.96	2.1530	24.3	(4,-2,-2,0)
42.25	2.1390	1.5	(3,0,-3,2)
43.11	2.0986	15.6	(0,0,0,4)
43.76	2.0685	1.0	(4,-1,-3,0)
45.14	2.0084	5.7	(4,-1,-3,1)
47.46	1.9156	1.9	(4,-2,-2,2)
49.02	1.8585	1.6	(3,-3,0,3)
49.10	1.8554	1.1	(4,-1,-3,2)
49.86	1.8289	1.8	(2,0,-2,4)

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Energy Properties

Formation Energy/atom

-0.25775

eV/atom

Energy/atom

-42.48744

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-42.4874

eV/atom

Volume/atom

19.26

Å³

c/a Ratio

0.9747

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.6647

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.010510

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Hf · 0.643

Element Family

5d-TM

Solute Fraction

0.357

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9911

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.2403

J/mol·K

Ω Parameter

0.7562

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.409%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2428

smaller = more stable mixing

VEC

4.857

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-28.325

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7150

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfndh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295585

Reference Citation

The crystal structure and related material properties of Hf9TiMnRe3 were obtained from the Materials Project database (MP-ID: mp-3295585, 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_Hf9TiMnRe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.61188537
_cell_length_b   8.61188471
_cell_length_c   8.39427205
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999867
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf9TiMnRe3
_chemical_formula_sum   'Hf18 Ti2 Mn2 Re6'
_cell_volume   539.15064042
_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  0.19879351  0.80120649  0.44341757  1.0
  Hf  Hf1  1  0.19879351  0.39758703  0.44341757  1.0
  Hf  Hf2  1  0.60241297  0.80120649  0.44341757  1.0
  Hf  Hf3  1  0.80120649  0.19879351  0.55658243  1.0
  Hf  Hf4  1  0.80120649  0.60241297  0.55658243  1.0
  Hf  Hf5  1  0.39758703  0.19879351  0.55658243  1.0
  Hf  Hf6  1  0.80120649  0.19879351  0.94341757  1.0
  Hf  Hf7  1  0.80120649  0.60241297  0.94341757  1.0
  Hf  Hf8  1  0.39758703  0.19879351  0.94341757  1.0
  Hf  Hf9  1  0.19879351  0.80120649  0.05658243  1.0
  Hf  Hf10  1  0.19879351  0.39758703  0.05658243  1.0
  Hf  Hf11  1  0.60241297  0.80120649  0.05658243  1.0
  Hf  Hf12  1  0.54004528  0.45995472  0.25000000  1.0
  Hf  Hf13  1  0.54004528  0.08009156  0.25000000  1.0
  Hf  Hf14  1  0.91990844  0.45995472  0.25000000  1.0
  Hf  Hf15  1  0.45995472  0.54004528  0.75000000  1.0
  Hf  Hf16  1  0.45995472  0.91990844  0.75000000  1.0
  Hf  Hf17  1  0.08009156  0.54004528  0.75000000  1.0
  Ti  Ti18  1  0.00000000  0.00000000  0.50000000  1.0
  Ti  Ti19  1  0.00000000  0.00000000  0.00000000  1.0
  Mn  Mn20  1  0.33333300  0.66666700  0.25000000  1.0
  Mn  Mn21  1  0.66666700  0.33333300  0.75000000  1.0
  Re  Re22  1  0.88648418  0.11351582  0.25000000  1.0
  Re  Re23  1  0.88648418  0.77296936  0.25000000  1.0
  Re  Re24  1  0.22703064  0.11351582  0.25000000  1.0
  Re  Re25  1  0.11351582  0.88648418  0.75000000  1.0
  Re  Re26  1  0.11351582  0.22703064  0.75000000  1.0
  Re  Re27  1  0.77296936  0.88648418  0.75000000  1.0

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