Ba3Dy
Traditional Materials TRAMP-ID: mp-1183385 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Ba3Dy
MP-ID
mp-1183385
Elements
2
Sites
8
Density
4.6303
g/cm³
Volume
412.05
ų
Cell a
8.4151
Å
Cell b
8.4151
Å
Cell c
6.7188
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 23)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 12.14 | 7.2877 | 1.3 | (1,0,-1,0) |
| 24.43 | 3.6439 | 23.2 | (2,0,-2,0) |
| 26.53 | 3.3594 | 25.3 | (0,0,0,2) |
| 27.85 | 3.2031 | 100.0 | (2,0,-2,1) |
| 36.37 | 2.4699 | 16.4 | (2,0,-2,2) |
| 42.99 | 2.1038 | 20.1 | (4,-2,-2,0) |
| 47.66 | 1.9080 | 22.7 | (2,0,-2,3) |
| 50.07 | 1.8219 | 3.2 | (4,0,-4,0) |
| 51.24 | 1.7830 | 24.1 | (4,-2,-2,2) |
| 52.01 | 1.7584 | 17.2 | (4,0,-4,1) |
| 54.64 | 1.6797 | 3.4 | (0,0,0,4) |
| 57.55 | 1.6016 | 4.2 | (4,0,-4,2) |
| 60.71 | 1.5254 | 3.7 | (2,0,-2,4) |
| 66.11 | 1.4133 | 8.4 | (4,0,-4,3) |
| 68.08 | 1.3773 | 2.5 | (6,-2,-4,0) |
| 69.69 | 1.3492 | 14.1 | (6,-2,-4,1) |
| 71.93 | 1.3126 | 8.8 | (4,-2,-2,4) |
| 74.45 | 1.2743 | 3.9 | (6,-2,-4,2) |
| 75.39 | 1.2608 | 5.9 | (2,0,-2,5) |
| 77.25 | 1.2350 | 1.8 | (4,0,-4,4) |
| 78.80 | 1.2146 | 3.3 | (6,0,-6,0) |
| 82.16 | 1.1732 | 9.1 | (6,-2,-4,3) |
| 84.89 | 1.1423 | 5.6 | (6,0,-6,2) |
Energy Properties
Formation Energy/atom
0.22894
eV/atom
Energy/atom
-2.36489
eV/atom
Energy above Hull
0.2289
eV/atom
Uncorrected Energy
-2.3649
eV/atom
Volume/atom
51.51
ų
c/a Ratio
0.7984
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.1480
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.002790
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ba · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.489
Family
Binary Alloy
Matrix Element
Ba · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1183385
Reference Citation
The crystal structure and related material properties of Ba3Dy were obtained from the Materials Project database (MP-ID: mp-1183385, 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…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_Ba3Dy
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.41512609
_cell_length_b 8.41512609
_cell_length_c 6.71883000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000074
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3Dy
_chemical_formula_sum 'Ba6 Dy2'
_cell_volume 412.04584293
_cell_formula_units_Z 2
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 0.17245600 0.34491200 0.25000000 1.0
Ba Ba1 1 0.65508800 0.82754400 0.25000000 1.0
Ba Ba2 1 0.17245600 0.82754400 0.25000000 1.0
Ba Ba3 1 0.82754400 0.65508800 0.75000000 1.0
Ba Ba4 1 0.34491200 0.17245600 0.75000000 1.0
Ba Ba5 1 0.82754400 0.17245600 0.75000000 1.0
Dy Dy6 1 0.33333300 0.66666700 0.75000000 1.0
Dy Dy7 1 0.66666700 0.33333300 0.25000000 1.0
