BaMg6W

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1016559 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

BaMg6W

MP-ID

mp-1016559

Elements

Sites

Density

3.9785

g/cm³

Volume

194.91

Å³

Cell a

6.6823

Cell b

6.6823

Cell c

4.3651

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
13.25	6.6823	12.1	(1,0,0)
18.78	4.7251	72.2	(1,1,0)
20.34	4.3651	28.7	(0,0,1)
26.68	3.3411	32.8	(2,0,0)
27.82	3.2063	51.5	(1,1,1)
33.78	2.6531	100.0	(2,0,1)
36.44	2.4659	4.0	(2,1,1)
38.09	2.3625	34.3	(2,2,0)
41.37	2.1825	15.0	(0,0,2)
42.79	2.1131	15.0	(3,1,0)
43.56	2.0777	19.1	(2,2,1)
43.63	2.0747	1.4	(1,0,2)
45.73	1.9840	2.9	(3,0,1)
45.79	1.9814	14.7	(1,1,2)
47.82	1.9020	28.1	(3,1,1)
49.16	1.8533	2.1	(3,2,0)
49.91	1.8272	12.0	(2,0,2)
54.96	1.6706	10.6	(4,0,0)
57.49	1.6032	20.4	(2,2,2)
58.61	1.5750	4.7	(3,3,0)
59.22	1.5602	9.0	(4,0,1)
61.04	1.5182	10.7	(3,1,2)
62.12	1.4942	8.2	(4,2,0)
62.71	1.4815	3.9	(3,3,1)

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Energy Properties

Formation Energy/atom

0.38198

eV/atom

Energy/atom

-2.70051

eV/atom

Energy above Hull

0.4146

eV/atom

Uncorrected Energy

-2.7005

eV/atom

Volume/atom

24.36

Å³

c/a Ratio

0.6532

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0088

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000050

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

3.5851

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.406%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3920

smaller = more stable mixing

VEC

2.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.182

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacfwav aaadcgmb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1016559

Reference Citation

The crystal structure and related material properties of BaMg6W were obtained from the Materials Project database (MP-ID: mp-1016559, 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_BaMg6W
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.68228100
_cell_length_b   6.68228100
_cell_length_c   4.36506400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMg6W
_chemical_formula_sum   'Ba1 Mg6 W1'
_cell_volume   194.91267620
_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  0.00000000  0.00000000  0.50000000  1.0
  Mg  Mg1  1  0.00000000  0.50000000  0.50000000  1.0
  Mg  Mg2  1  0.50000000  0.00000000  0.50000000  1.0
  Mg  Mg3  1  0.71137900  0.28862100  0.00000000  1.0
  Mg  Mg4  1  0.28862100  0.71137900  0.00000000  1.0
  Mg  Mg5  1  0.71137900  0.71137900  0.00000000  1.0
  Mg  Mg6  1  0.28862100  0.28862100  0.00000000  1.0
  W  W7  1  0.50000000  0.50000000  0.50000000  1.0

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