BaMg6B

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1016576 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

BaMg6B

MP-ID

mp-1016576

Elements

Sites

Density

2.3702

g/cm³

Volume

205.96

Å³

Cell a

7.9405

Cell b

7.9405

Cell c

4.7234

α Angle

90.00

β Angle

90.00

γ Angle

136.25

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
12.01	7.3687	33.2	(1,-1,0)
16.14	5.4912	91.9	(1,0,0)
18.79	4.7234	19.9	(0,0,1)
22.36	3.9766	24.8	(1,-1,1)
23.54	3.7797	47.7	(2,-1,0)
24.16	3.6844	11.6	(2,-2,0)
24.86	3.5809	100.0	(1,0,1)
30.21	2.9587	6.4	(1,1,0)
30.29	2.9512	76.8	(2,-1,1)
30.78	2.9051	100.0	(2,-2,1)
32.61	2.7456	50.0	(2,0,0)
33.98	2.6383	39.4	(3,-2,0)
35.81	2.5074	7.6	(1,1,1)
36.58	2.4562	6.3	(3,-3,0)
37.90	2.3737	80.5	(2,0,1)
38.10	2.3617	36.6	(0,0,2)
39.05	2.3069	6.9	(3,-1,0)
39.11	2.3034	13.2	(3,-2,1)
40.09	2.2490	3.9	(1,-1,2)
41.44	2.1792	4.1	(3,-3,1)
41.63	2.1696	17.4	(1,0,2)
43.67	2.0729	4.1	(3,-1,1)
45.28	2.0029	16.1	(2,-1,2)
45.63	1.9883	4.4	(2,-2,2)

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Energy Properties

Formation Energy/atom

0.31691

eV/atom

Energy/atom

-1.98074

eV/atom

Energy above Hull

0.4049

eV/atom

Uncorrected Energy

-1.9807

eV/atom

Volume/atom

25.74

Å³

c/a Ratio

0.5949

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

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

Mg · 0.750

Element Family

Alkali-AlkEarth

Solute Fraction

0.250

Interstitial Fraction

0.125

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

0.6338

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.869%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2952

smaller = more stable mixing

VEC

2.125

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.720

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaeaddq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1016576

Reference Citation

The crystal structure and related material properties of BaMg6B were obtained from the Materials Project database (MP-ID: mp-1016576, 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_BaMg6B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.94049340
_cell_length_b   7.94049340
_cell_length_c   4.72342600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   136.24727972
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMg6B
_chemical_formula_sum   'Ba1 Mg6 B1'
_cell_volume   205.95579483
_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  0.79556300  0.20443700  0.50000000  1.0
  Mg  Mg1  1  0.29995100  0.19063700  0.50000000  1.0
  Mg  Mg2  1  0.80936300  0.70004900  0.50000000  1.0
  Mg  Mg3  1  0.19060800  0.34480400  0.00000000  1.0
  Mg  Mg4  1  0.65519600  0.80939200  0.00000000  1.0
  Mg  Mg5  1  0.62458300  0.37541700  0.00000000  1.0
  Mg  Mg6  1  0.19662500  0.80337500  0.00000000  1.0
  B  B7  1  0.42811500  0.57188500  0.50000000  1.0

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