BaGaGe

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1102026 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

BaGaGe

MP-ID

mp-1102026

Elements

Sites

Density

5.5171

g/cm³

Volume

336.73

Å³

Cell a

4.3456

Cell b

4.3456

Cell c

20.5891

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
23.64	3.7634	6.7	(1,0,-1,0)
29.40	3.0380	100.0	(1,0,-1,4)
32.22	2.7780	1.1	(1,0,-1,5)
34.86	2.5736	17.8	(0,0,0,8)
38.86	2.3175	1.7	(1,0,-1,7)
41.56	2.1728	24.4	(2,-1,-1,0)
41.56	2.1728	12.2	(1,1,-2,0)
42.56	2.1244	3.6	(1,0,-1,8)
46.45	1.9549	1.2	(1,0,-1,9)
51.72	1.7673	6.7	(2,-2,0,4)
51.72	1.7673	13.5	(2,0,-2,4)
54.77	1.6759	1.4	(1,0,-1,11)
55.33	1.6603	18.5	(2,-1,-1,8)
55.33	1.6603	9.2	(1,1,-2,8)
59.18	1.5612	3.8	(1,-1,0,12)
59.18	1.5612	7.7	(1,0,-1,12)
68.43	1.3711	11.6	(3,-1,-2,4)
68.43	1.3711	5.8	(2,1,-3,4)
73.61	1.2868	1.4	(0,0,0,16)
74.90	1.2679	5.8	(2,0,-2,12)
75.84	1.2545	2.0	(3,-3,0,0)
75.84	1.2545	4.1	(3,0,-3,0)
78.56	1.2176	1.2	(1,0,-1,16)
86.26	1.1277	2.6	(3,-3,0,8)

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Energy Properties

Formation Energy/atom

-0.54379

eV/atom

Energy/atom

-3.73383

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.8782

eV/atom

Volume/atom

28.06

Å³

c/a Ratio

4.7379

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

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

Ba · 0.333

Element Family

Alkali-AlkEarth

Solute Fraction

0.667

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

1.1072

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

25.438%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4877

smaller = more stable mixing

VEC

3.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.914

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadngil aaadrfxh aaaelmhw aaaeuekm aaafinpb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1102026

Reference Citation

The crystal structure and related material properties of BaGaGe were obtained from the Materials Project database (MP-ID: mp-1102026, 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_BaGaGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.34564360
_cell_length_b   4.34564360
_cell_length_c   20.58913331
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001284
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaGaGe
_chemical_formula_sum   'Ba4 Ga4 Ge4'
_cell_volume   336.72615630
_cell_formula_units_Z   4
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  0.00000000  0.00000000  0.50000000  1.0
  Ba  Ba1  1  0.00000000  0.00000000  -0.00000000  1.0
  Ba  Ba2  1  0.00000000  0.00000000  0.25000000  1.0
  Ba  Ba3  1  0.00000000  0.00000000  0.75000000  1.0
  Ga  Ga4  1  0.33333300  0.66666700  0.36490192  1.0
  Ga  Ga5  1  0.66666700  0.33333300  0.63509808  1.0
  Ga  Ga6  1  0.66666700  0.33333300  0.86490192  1.0
  Ga  Ga7  1  0.33333300  0.66666700  0.13509808  1.0
  Ge  Ge8  1  0.33333300  0.66666700  0.88352876  1.0
  Ge  Ge9  1  0.66666700  0.33333300  0.11647124  1.0
  Ge  Ge10  1  0.66666700  0.33333300  0.38352876  1.0
  Ge  Ge11  1  0.33333300  0.66666700  0.61647124  1.0

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