BaMg6Bi

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1016607 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

BaMg6Bi

MP-ID

mp-1016607

Elements

Sites

Density

3.6026

g/cm³

Volume

453.68

Å³

Cell a

5.4625

Cell b

6.7670

Cell c

12.2732

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

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
14.43	6.1366	73.2	(0,0,2)
14.95	5.9260	10.6	(0,1,1)
16.23	5.4625	61.0	(1,0,0)
21.78	4.0802	67.1	(1,0,2)
22.13	4.0164	6.8	(1,1,1)
25.44	3.5010	2.9	(0,1,3)
26.34	3.3835	20.1	(0,2,0)
29.10	3.0683	23.6	(0,0,4)
30.16	2.9630	42.5	(0,2,2)
30.32	2.9476	4.1	(1,1,3)
31.09	2.8764	26.3	(1,2,0)
32.79	2.7313	34.2	(2,0,0)
33.50	2.6752	52.9	(1,0,4)
34.43	2.6045	100.0	(1,2,2)
35.99	2.4953	16.8	(2,0,2)
36.21	2.4805	2.8	(2,1,1)
39.03	2.3075	1.0	(0,1,5)
39.65	2.2729	15.7	(0,2,4)
41.95	2.1535	1.7	(2,1,3)
42.53	2.1257	2.2	(1,1,5)
42.54	2.1252	11.5	(2,2,0)
43.11	2.0985	19.1	(1,2,4)
44.06	2.0555	1.9	(1,3,1)
44.28	2.0455	5.0	(0,0,6)

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Energy Properties

Formation Energy/atom

0.00779

eV/atom

Energy/atom

-1.94119

eV/atom

Energy above Hull

0.2414

eV/atom

Uncorrected Energy

-1.9412

eV/atom

Volume/atom

28.36

Å³

c/a Ratio

2.2468

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0102

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

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

0.7943

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.900%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2894

smaller = more stable mixing

VEC

2.375

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.816

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacfvzg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1016607

Reference Citation

The crystal structure and related material properties of BaMg6Bi were obtained from the Materials Project database (MP-ID: mp-1016607, 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_BaMg6Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.46252800
_cell_length_b   6.76701800
_cell_length_c   12.27324200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMg6Bi
_chemical_formula_sum   'Ba2 Mg12 Bi2'
_cell_volume   453.68070106
_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
  Ba  Ba0  1  0.50000000  0.00000000  0.16884000  1.0
  Ba  Ba1  1  0.50000000  0.50000000  0.66884000  1.0
  Mg  Mg2  1  0.50000000  0.24670400  0.41758900  1.0
  Mg  Mg3  1  0.50000000  0.75329600  0.41758900  1.0
  Mg  Mg4  1  0.00000000  0.73743000  0.07459100  1.0
  Mg  Mg5  1  0.00000000  0.26257000  0.07459100  1.0
  Mg  Mg6  1  0.00000000  0.00000000  0.34588300  1.0
  Mg  Mg7  1  0.00000000  0.50000000  0.33764900  1.0
  Mg  Mg8  1  0.50000000  0.74670400  0.91758900  1.0
  Mg  Mg9  1  0.50000000  0.25329600  0.91758900  1.0
  Mg  Mg10  1  0.00000000  0.23743000  0.57459100  1.0
  Mg  Mg11  1  0.00000000  0.76257000  0.57459100  1.0
  Mg  Mg12  1  0.00000000  0.50000000  0.84588300  1.0
  Mg  Mg13  1  0.00000000  0.00000000  0.83764900  1.0
  Bi  Bi14  1  0.50000000  0.50000000  0.16326300  1.0
  Bi  Bi15  1  0.50000000  0.00000000  0.66326300  1.0

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