BaMg6Nb

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-1016650 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

BaMg6Nb

MP-ID

mp-1016650

Elements

Sites

Density

3.0339

g/cm³

Volume

205.83

Å³

Cell a

6.7599

Cell b

6.7599

Cell c

4.5043

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
18.56	4.7800	49.3	(1,1,0)
19.71	4.5043	20.3	(0,0,1)
23.74	3.7484	5.6	(1,0,1)
26.37	3.3800	22.4	(2,0,0)
27.20	3.2781	35.2	(1,1,1)
29.55	3.0231	3.0	(2,1,0)
33.14	2.7035	100.0	(2,0,1)
37.64	2.3900	33.4	(2,2,0)
40.01	2.2533	2.1	(3,0,0)
40.03	2.2521	15.4	(0,0,2)
42.28	2.1377	9.5	(3,1,0)
42.83	2.1112	13.1	(2,2,1)
44.47	2.0373	10.2	(1,1,2)
47.05	1.9312	19.0	(3,1,1)
48.58	1.8742	8.3	(2,0,2)
50.54	1.8061	1.4	(2,1,2)
52.90	1.7309	3.2	(3,2,1)
54.28	1.6900	10.2	(4,0,0)
56.11	1.6391	20.4	(2,2,2)
57.87	1.5933	3.2	(3,3,0)
57.89	1.5929	1.4	(3,0,2)
58.32	1.5823	6.3	(4,0,1)
59.63	1.5505	6.9	(3,1,2)
61.33	1.5116	5.7	(4,2,0)

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Energy Properties

Formation Energy/atom

0.23777

eV/atom

Energy/atom

-2.48761

eV/atom

Energy above Hull

0.2704

eV/atom

Uncorrected Energy

-2.4876

eV/atom

Volume/atom

25.73

Å³

c/a Ratio

0.6663

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.3961

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.006780

μB/Å³

Elastic Properties

K_VRH

-16.216

GPa

G_VRH

-8.195

GPa

Young's Modulus E

GPa

Poisson Ratio ν

Pugh Ratio K/G

1.979

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

3,087,476,966,697,315,995,167,490,048.000

Lame λ

-10.752

GPa

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

5.0809

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.749%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1797

smaller = more stable mixing

VEC

2.375

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.398

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacfwej aaadcibl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1016650

Reference Citation

The crystal structure and related material properties of BaMg6Nb were obtained from the Materials Project database (MP-ID: mp-1016650, 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_BaMg6Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.75994100
_cell_length_b   6.75994100
_cell_length_c   4.50426800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMg6Nb
_chemical_formula_sum   'Ba1 Mg6 Nb1'
_cell_volume   205.83064441
_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
  Mg  Mg1  1  0.50000000  0.00000000  0.50000000  1.0
  Mg  Mg2  1  0.00000000  0.50000000  0.50000000  1.0
  Mg  Mg3  1  0.21545200  0.78454800  0.00000000  1.0
  Mg  Mg4  1  0.78454800  0.21545200  0.00000000  1.0
  Mg  Mg5  1  0.21545200  0.21545200  0.00000000  1.0
  Mg  Mg6  1  0.78454800  0.78454800  0.00000000  1.0
  Nb  Nb7  1  0.00000000  0.00000000  0.50000000  1.0

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