Yb3W
Traditional Materials TRAMP-ID: mp-982321 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Yb3W
MP-ID
mp-982321
Elements
2
Sites
8
Density
12.2577
g/cm³
Volume
190.46
ų
Cell a
6.5535
Å
Cell b
6.5535
Å
Cell c
5.1207
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 16)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 31.53 | 2.8377 | 8.0 | (2,-2,0,0) |
| 31.53 | 2.8377 | 16.0 | (2,0,-2,0) |
| 35.05 | 2.5603 | 24.4 | (0,0,0,2) |
| 36.19 | 2.4821 | 100.0 | (2,0,-2,1) |
| 47.85 | 1.9010 | 5.1 | (2,-2,0,2) |
| 47.85 | 1.9010 | 10.2 | (2,0,-2,2) |
| 56.14 | 1.6384 | 18.8 | (4,-2,-2,0) |
| 63.61 | 1.4627 | 19.6 | (2,0,-2,3) |
| 65.82 | 1.4189 | 1.9 | (4,0,-4,0) |
| 67.92 | 1.3800 | 21.3 | (4,-2,-2,2) |
| 68.64 | 1.3674 | 15.4 | (4,0,-4,1) |
| 74.06 | 1.2802 | 2.8 | (0,0,0,4) |
| 76.81 | 1.2410 | 3.7 | (4,0,-4,2) |
| 82.70 | 1.1669 | 3.2 | (2,0,-2,4) |
| 89.91 | 1.0911 | 2.6 | (4,-4,0,3) |
| 89.91 | 1.0911 | 5.3 | (4,0,-4,3) |
Energy Properties
Formation Energy/atom
0.32069
eV/atom
Energy/atom
-39.91829
eV/atom
Energy above Hull
0.3207
eV/atom
Uncorrected Energy
-39.9183
eV/atom
Volume/atom
23.81
ų
c/a Ratio
0.7814
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
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Yb · 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
0.521
Family
Binary Alloy
Matrix Element
Yb · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-982321
Reference Citation
The crystal structure and related material properties of Yb3W were obtained from the Materials Project database (MP-ID: mp-982321, 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_Yb3W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.55348519
_cell_length_b 6.55348519
_cell_length_c 5.12065562
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000281
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb3W
_chemical_formula_sum 'Yb6 W2'
_cell_volume 190.45870770
_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
Yb Yb0 1 0.17184658 0.34369317 0.25000000 1.0
Yb Yb1 1 0.65630683 0.82815342 0.25000000 1.0
Yb Yb2 1 0.17184658 0.82815342 0.25000000 1.0
Yb Yb3 1 0.82815342 0.65630683 0.75000000 1.0
Yb Yb4 1 0.34369317 0.17184658 0.75000000 1.0
Yb Yb5 1 0.82815342 0.17184658 0.75000000 1.0
W W6 1 0.33333300 0.66666700 0.75000000 1.0
W W7 1 0.66666700 0.33333300 0.25000000 1.0
