Hf9Nb2GaRe2

高熵材料 HEA

MP-ID: mp-3293530 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Hf9Nb2GaRe2

MP-ID

mp-3293530

Elements

Sites

Density

13.0814

g/cm³

Volume

567.25

Å³

Cell a

8.6503

Cell b

8.6503

Cell c

8.7654

α Angle

90.00

β Angle

90.00

γ Angle

120.13

Space Group

Amm2

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
10.09	8.7654	7.1	(0,0,0,1)
11.81	7.4964	11.7	(1,-1,0,0)
11.83	7.4813	12.9	(1,0,-1,0)
15.55	5.6971	4.0	(1,-1,0,1)
15.57	5.6904	1.8	(1,0,-1,1)
20.53	4.3251	1.0	(2,-1,-1,0)
20.58	4.3164	1.6	(1,1,-2,0)
23.51	3.7835	3.8	(1,-1,0,2)
23.53	3.7816	9.2	(1,0,-1,2)
31.40	2.8486	23.7	(2,-2,0,2)
31.44	2.8452	41.4	(2,0,-2,2)
31.59	2.8326	15.7	(3,-2,-1,0)
31.61	2.8301	16.2	(3,-1,-2,0)
31.66	2.8260	11.3	(2,1,-3,0)
32.90	2.7223	20.6	(1,-1,0,3)
32.91	2.7216	30.9	(1,0,-1,3)
33.24	2.6953	4.2	(3,-2,-1,1)
33.27	2.6932	4.0	(3,-1,-2,1)
33.31	2.6897	5.2	(2,1,-3,1)
35.94	2.4988	11.6	(3,-3,0,0)
36.01	2.4938	10.7	(0,3,-3,0)
36.01	2.4938	10.7	(3,0,-3,0)
37.42	2.4031	45.1	(3,-3,0,1)
37.50	2.3986	89.9	(3,0,-3,1)

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Energy Properties

Formation Energy/atom

-0.26017

eV/atom

Energy/atom

-41.12409

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-41.1241

eV/atom

Volume/atom

20.26

Å³

c/a Ratio

1.0133

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0010

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

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

1.0285

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.5511

J/mol·K

Ω Parameter

1.3354

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.207%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2359

smaller = more stable mixing

VEC

4.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-16.135

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7419

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkcg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293530

Reference Citation

The crystal structure and related material properties of Hf9Nb2GaRe2 were obtained from the Materials Project database (MP-ID: mp-3293530, 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_Hf9Nb2GaRe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.65028722
_cell_length_b   8.65028771
_cell_length_c   8.76542231
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.13369957
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf9Nb2GaRe2
_chemical_formula_sum   'Hf18 Nb4 Ga2 Re4'
_cell_volume   567.25440513
_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  0.19844953  0.80155047  0.45649397  1.0
  Hf  Hf1  1  0.19734375  0.39446027  0.45852727  1.0
  Hf  Hf2  1  0.60553973  0.80265625  0.45852727  1.0
  Hf  Hf3  1  0.80508246  0.19491754  0.55221010  1.0
  Hf  Hf4  1  0.80374571  0.60880352  0.55047563  1.0
  Hf  Hf5  1  0.39119648  0.19625429  0.55047563  1.0
  Hf  Hf6  1  0.80508246  0.19491754  0.94778990  1.0
  Hf  Hf7  1  0.80374571  0.60880352  0.94952437  1.0
  Hf  Hf8  1  0.39119648  0.19625429  0.94952437  1.0
  Hf  Hf9  1  0.19844953  0.80155047  0.04350603  1.0
  Hf  Hf10  1  0.19734375  0.39446027  0.04147273  1.0
  Hf  Hf11  1  0.60553973  0.80265625  0.04147273  1.0
  Hf  Hf12  1  0.53767488  0.46232512  0.25000000  1.0
  Hf  Hf13  1  0.53857145  0.07602383  0.25000000  1.0
  Hf  Hf14  1  0.92397617  0.46142855  0.25000000  1.0
  Hf  Hf15  1  0.46068628  0.53931372  0.75000000  1.0
  Hf  Hf16  1  0.46531462  0.92328862  0.75000000  1.0
  Hf  Hf17  1  0.07671138  0.53468538  0.75000000  1.0
  Nb  Nb18  1  0.88925640  0.11074360  0.25000000  1.0
  Nb  Nb19  1  0.88847745  0.77680016  0.25000000  1.0
  Nb  Nb20  1  0.22319984  0.11152255  0.25000000  1.0
  Nb  Nb21  1  0.10798393  0.89201607  0.75000000  1.0
  Ga  Ga22  1  0.33421481  0.66578519  0.25000000  1.0
  Ga  Ga23  1  0.66669338  0.33330662  0.75000000  1.0
  Re  Re24  1  0.10891734  0.22283626  0.75000000  1.0
  Re  Re25  1  0.77716374  0.89108266  0.75000000  1.0
  Re  Re26  1  0.99922301  0.00077699  0.50014921  1.0
  Re  Re27  1  0.99922301  0.00077699  0.99985079  1.0

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