BaHfMg6

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1016652 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

BaHfMg6

MP-ID

mp-1016652

Elements

Sites

Density

3.5821

g/cm³

Volume

214.01

Å³

Cell a

6.7006

Cell b

6.7006

Cell c

4.7665

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

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
13.21	6.7006	8.0	(1,0,0)
18.62	4.7665	30.9	(0,0,1)
18.73	4.7380	62.7	(1,1,0)
26.53	3.3603	52.0	(1,1,1)
26.61	3.3503	28.0	(2,0,0)
32.67	2.7410	100.0	(2,0,1)
35.38	2.5369	3.0	(2,1,1)
37.75	2.3833	17.3	(0,0,2)
37.98	2.3690	32.1	(2,2,0)
40.16	2.2455	1.1	(1,0,2)
42.46	2.1291	15.7	(1,1,2)
42.62	2.1214	16.8	(2,2,1)
42.67	2.1189	14.0	(3,1,0)
44.81	2.0225	2.0	(3,0,1)
46.78	1.9420	12.2	(2,0,2)
46.93	1.9362	24.8	(3,1,1)
49.02	1.8584	1.4	(3,2,0)
54.62	1.6802	22.2	(2,2,2)
54.80	1.6752	10.3	(4,0,0)
58.05	1.5888	1.5	(0,0,3)
58.27	1.5835	11.3	(3,1,2)
58.39	1.5804	7.3	(4,0,1)
58.44	1.5793	3.7	(3,3,0)
61.56	1.5064	5.1	(1,1,3)

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Energy Properties

Formation Energy/atom

0.18635

eV/atom

Energy/atom

-2.52102

eV/atom

Energy above Hull

0.2189

eV/atom

Uncorrected Energy

-2.5210

eV/atom

Volume/atom

26.75

Å³

c/a Ratio

0.7114

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0144

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000070

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.750

Element Family

Alkali-AlkEarth

Solute Fraction

0.250

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7356

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.1160

J/mol·K

Ω Parameter

1.7594

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.938%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1385

smaller = more stable mixing

VEC

2.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.930

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacfwdw aaadbadj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1016652

Reference Citation

The crystal structure and related material properties of BaHfMg6 were obtained from the Materials Project database (MP-ID: mp-1016652, 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_BaHfMg6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.70058500
_cell_length_b   6.70058500
_cell_length_c   4.76652700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHfMg6
_chemical_formula_sum   'Ba1 Hf1 Mg6'
_cell_volume   214.00676347
_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
  Ba  Ba0  1  0.50000000  0.50000000  0.50000000  1.0
  Hf  Hf1  1  0.00000000  0.00000000  0.50000000  1.0
  Mg  Mg2  1  0.50000000  0.00000000  0.50000000  1.0
  Mg  Mg3  1  0.00000000  0.50000000  0.50000000  1.0
  Mg  Mg4  1  0.22085800  0.77914200  0.00000000  1.0
  Mg  Mg5  1  0.77914200  0.22085800  0.00000000  1.0
  Mg  Mg6  1  0.22085800  0.22085800  0.00000000  1.0
  Mg  Mg7  1  0.77914200  0.77914200  0.00000000  1.0

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