Ba3Y
Traditional Materials TRAMP-ID: mp-1183355 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Ba3Y
MP-ID
mp-1183355
Elements
2
Sites
8
Density
3.9990
g/cm³
Volume
415.97
ų
Cell a
8.4442
Å
Cell b
8.4442
Å
Cell c
6.7362
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 |
|---|---|---|---|
| 17.90 | 4.9546 | 3.0 | (1,0,-1,1) |
| 24.34 | 3.6565 | 23.2 | (2,0,-2,0) |
| 26.46 | 3.3681 | 25.3 | (0,0,0,2) |
| 27.76 | 3.2136 | 100.0 | (2,0,-2,1) |
| 36.26 | 2.4773 | 16.3 | (2,0,-2,2) |
| 42.84 | 2.1111 | 20.0 | (4,-2,-2,0) |
| 47.52 | 1.9134 | 22.4 | (2,0,-2,3) |
| 49.88 | 1.8282 | 3.2 | (4,0,-4,0) |
| 51.06 | 1.7887 | 23.8 | (4,-2,-2,2) |
| 51.82 | 1.7644 | 16.9 | (4,0,-4,1) |
| 54.49 | 1.6840 | 3.3 | (0,0,0,4) |
| 57.34 | 1.6068 | 4.1 | (4,0,-4,2) |
| 60.53 | 1.5296 | 3.6 | (2,0,-2,4) |
| 65.88 | 1.4177 | 8.2 | (4,0,-4,3) |
| 67.81 | 1.3820 | 2.5 | (6,-2,-4,0) |
| 69.42 | 1.3538 | 13.8 | (6,-2,-4,1) |
| 71.69 | 1.3165 | 8.7 | (4,-2,-2,4) |
| 74.16 | 1.2786 | 3.8 | (6,-2,-4,2) |
| 75.15 | 1.2642 | 5.8 | (2,0,-2,5) |
| 76.98 | 1.2386 | 1.8 | (4,0,-4,4) |
| 78.47 | 1.2188 | 3.2 | (6,0,-6,0) |
| 81.84 | 1.1770 | 8.9 | (6,-2,-4,3) |
| 84.54 | 1.1461 | 5.4 | (6,0,-6,2) |
Energy Properties
Formation Energy/atom
0.22537
eV/atom
Energy/atom
-2.84113
eV/atom
Energy above Hull
0.2254
eV/atom
Uncorrected Energy
-2.8411
eV/atom
Volume/atom
52.00
ų
c/a Ratio
0.7977
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
1.2793
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.003080
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
0.571
Family
Binary Alloy
Matrix Element
Ba · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1183355
Reference Citation
The crystal structure and related material properties of Ba3Y were obtained from the Materials Project database (MP-ID: mp-1183355, 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_Ba3Y
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.44421774
_cell_length_b 8.44421774
_cell_length_c 6.73617200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999794
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3Y
_chemical_formula_sum 'Ba6 Y2'
_cell_volume 415.97061760
_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 0.17211400 0.34422900 0.25000000 1.0
Ba Ba1 1 0.65577100 0.82788600 0.25000000 1.0
Ba Ba2 1 0.17211400 0.82788600 0.25000000 1.0
Ba Ba3 1 0.82788600 0.65577100 0.75000000 1.0
Ba Ba4 1 0.34422900 0.17211400 0.75000000 1.0
Ba Ba5 1 0.82788600 0.17211400 0.75000000 1.0
Y Y6 1 0.33333300 0.66666700 0.75000000 1.0
Y Y7 1 0.66666700 0.33333300 0.25000000 1.0
