Hf3(MnGa3)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-637052 · Space group: Pmmn (#59)

Materials Project API

Basic Information

Formula

Hf3(MnGa3)2

MP-ID

mp-637052

Elements

Sites

Density

9.8127

g/cm³

Volume

360.00

Å³

Cell a

5.3806

Cell b

7.6714

Cell c

8.7216

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmmn

Point Group

mmm

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
11.54	7.6714	19.3	(0,1,0)
15.38	5.7602	19.1	(0,1,1)
19.38	4.5793	3.6	(1,0,1)
20.16	4.4051	2.1	(1,1,0)
20.36	4.3608	2.5	(0,0,2)
22.61	3.9320	3.0	(1,1,1)
23.19	3.8357	5.4	(0,2,0)
23.47	3.7911	5.1	(0,1,2)
25.37	3.5112	2.0	(0,2,1)
28.58	3.1233	18.1	(1,2,0)
28.81	3.0991	39.7	(1,1,2)
30.40	2.9405	12.3	(1,2,1)
31.05	2.8801	1.3	(0,2,2)
32.95	2.7186	1.8	(0,1,3)
33.30	2.6903	39.5	(2,0,0)
35.08	2.5577	57.6	(1,0,3)
35.09	2.5571	9.0	(0,3,0)
35.35	2.5392	58.0	(1,2,2)
36.62	2.4539	6.1	(0,3,1)
36.87	2.4376	15.2	(2,1,1)
37.05	2.4264	7.0	(1,1,3)
38.87	2.3169	12.5	(0,2,3)
39.00	2.3096	50.7	(1,3,0)
39.35	2.2896	3.3	(2,0,2)

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Energy Properties

Formation Energy/atom

-0.40251

eV/atom

Energy/atom

-6.43562

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.7092

eV/atom

Volume/atom

16.36

Å³

c/a Ratio

1.6209

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

11.1957

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.031100

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ga · 0.545

Element Family

PostTransition-Noble

Solute Fraction

0.455

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9949

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.2718

J/mol·K

Ω Parameter

0.6943

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.530%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2202

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-13.400

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9056

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.540

Family

Ga-rich Multi-Component

Matrix Element

Ga · 0.545

Related Tasks

Related computation task IDs (5)

aaadnmnd aaadtepz aaaetniy aaafbopi aaagabzv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-637052

Reference Citation

The crystal structure and related material properties of Hf3(MnGa3)2 were obtained from the Materials Project database (MP-ID: mp-637052, 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_Hf3(MnGa3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.38059217
_cell_length_b   7.67143324
_cell_length_c   8.72163266
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3(MnGa3)2
_chemical_formula_sum   'Hf6 Mn4 Ga12'
_cell_volume   360.00155467
_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  0.00000000  0.85370748  0.71841490  1.0
  Hf  Hf1  1  0.50000000  0.14629252  0.21841490  1.0
  Hf  Hf2  1  0.00000000  0.27094389  -0.00000000  1.0
  Hf  Hf3  1  0.00000000  0.85370748  0.28158510  1.0
  Hf  Hf4  1  0.50000000  0.14629252  0.78158510  1.0
  Hf  Hf5  1  0.50000000  0.72905611  0.50000000  1.0
  Mn  Mn6  1  0.75000000  0.50000000  0.25000000  1.0
  Mn  Mn7  1  0.75000000  0.50000000  0.75000000  1.0
  Mn  Mn8  1  0.25000000  0.50000000  0.75000000  1.0
  Mn  Mn9  1  0.25000000  0.50000000  0.25000000  1.0
  Ga  Ga10  1  0.00000000  0.57547247  0.50000000  1.0
  Ga  Ga11  1  0.00000000  0.63042482  -0.00000000  1.0
  Ga  Ga12  1  0.75998072  0.95087579  -0.00000000  1.0
  Ga  Ga13  1  0.00000000  0.23093292  0.30972843  1.0
  Ga  Ga14  1  0.50000000  0.42452753  -0.00000000  1.0
  Ga  Ga15  1  0.50000000  0.76906708  0.19027157  1.0
  Ga  Ga16  1  0.25998072  0.04912421  0.50000000  1.0
  Ga  Ga17  1  0.50000000  0.36957518  0.50000000  1.0
  Ga  Ga18  1  0.00000000  0.23093292  0.69027157  1.0
  Ga  Ga19  1  0.50000000  0.76906708  0.80972843  1.0
  Ga  Ga20  1  0.74001928  0.04912421  0.50000000  1.0
  Ga  Ga21  1  0.24001928  0.95087579  -0.00000000  1.0

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