Basic Information
Formula
BaMg14Ni
MP-ID
mp-1028370
Elements
3
Sites
16
Density
2.3398
g/cm³
Volume
380.60
ų
Cell a
6.6173
Å
Cell b
6.1969
Å
Cell c
10.5040
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
117.92
°
Space Group
Amm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oC
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
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) |
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
ų
c/a Ratio
1.5874
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.875
Element Family
N/A
Solute Fraction
0.125
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.718
Family
Mg-based Alloy
Matrix Element
Mg · 0.875
Related Tasks
Related computation task IDs (1)
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
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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
