BaMg14Ni

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1028370 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

BaMg14Ni

MP-ID

mp-1028370

Elements

Sites

Density

2.3398

g/cm³

Volume

380.60

Å³

Cell a

6.6173

Cell b

6.1969

Cell c

10.5040

α Angle

90.00

β Angle

90.00

γ Angle

117.92

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
8.42	10.5040	80.8	(0,0,1)
15.15	5.8471	22.5	(1,0,0)
16.19	5.4756	7.9	(1,-1,0)
16.88	5.2520	20.4	(0,0,2)
17.36	5.1089	32.2	(1,0,1)
18.27	4.8555	9.4	(1,-1,1)
22.76	3.9072	16.8	(1,0,2)
23.47	3.7903	9.1	(1,-1,2)
25.44	3.5013	7.7	(0,0,3)
27.02	3.2996	3.7	(2,-1,0)
28.35	3.1479	11.2	(2,-1,1)
28.81	3.0985	5.3	(1,-2,0)
29.74	3.0039	9.9	(1,0,3)
30.07	2.9719	10.6	(1,-2,1)
30.30	2.9498	12.1	(1,-1,3)
30.58	2.9235	8.3	(2,0,0)
31.77	2.8165	6.0	(2,0,1)
32.03	2.7939	8.7	(2,-1,2)
32.71	2.7378	20.6	(2,-2,0)
32.71	2.7378	20.6	(0,2,0)
33.58	2.6687	7.5	(1,-2,2)
33.83	2.6493	6.5	(2,-2,1)
33.83	2.6493	6.5	(0,2,1)
34.14	2.6260	44.3	(0,0,4)

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Energy Properties

Formation Energy/atom

0.10990

eV/atom

Energy/atom

-1.79796

eV/atom

Energy above Hull

0.1562

eV/atom

Uncorrected Energy

-1.7980

eV/atom

Volume/atom

23.79

Å³

c/a Ratio

1.5874

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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 · 0.875

Element Family

Alkali-AlkEarth

Solute Fraction

0.125

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.4634

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

3.8528

J/mol·K

Ω Parameter

0.8614

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.169%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1828

smaller = more stable mixing

VEC

2.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.375

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacgngs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1028370

Reference Citation

The crystal structure and related material properties of BaMg14Ni were obtained from the Materials Project database (MP-ID: mp-1028370, 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_BaMg14Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.61732079
_cell_length_b   6.19694342
_cell_length_c   10.50400440
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   117.91989598
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMg14Ni
_chemical_formula_sum   'Ba1 Mg14 Ni1'
_cell_volume   380.60267814
_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  0.12335257  0.81167578  0.12500000  1.0
  Mg  Mg1  1  0.15682926  0.32841413  0.62500000  1.0
  Mg  Mg2  1  0.16732546  0.83366223  0.62500000  1.0
  Mg  Mg3  1  0.61607863  0.31998949  0.12500000  1.0
  Mg  Mg4  1  0.66253030  0.32643618  0.62500000  1.0
  Mg  Mg5  1  0.61607863  0.79608814  0.12500000  1.0
  Mg  Mg6  1  0.66253030  0.83609312  0.62500000  1.0
  Mg  Mg7  1  0.34822468  0.18085713  0.38319293  1.0
  Mg  Mg8  1  0.34822468  0.18085713  0.86680707  1.0
  Mg  Mg9  1  0.34822468  0.66736854  0.38319293  1.0
  Mg  Mg10  1  0.34822468  0.66736854  0.86680707  1.0
  Mg  Mg11  1  0.87054978  0.18527539  0.34145145  1.0
  Mg  Mg12  1  0.87054978  0.18527539  0.90854855  1.0
  Mg  Mg13  1  0.82805591  0.66402845  0.39641426  1.0
  Mg  Mg14  1  0.82805591  0.66402845  0.85358574  1.0
  Ni  Ni15  1  0.20516478  0.35258189  0.12500000  1.0

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