YPb2
Traditional Materials TRAMP-ID: mp-636614 · Space group: Cmcm (#63)
Basic Information
Formula
YPb2
MP-ID
mp-636614
Elements
2
Sites
6
Density
9.7655
g/cm³
Volume
171.17
ų
Cell a
4.4845
Å
Cell b
4.5406
Å
Cell c
8.7073
Å
α Angle
105.11
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Cmcm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oC
Stability
Yes
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 |
|---|---|---|---|
| 10.52 | 8.4061 | 3.0 | (0,0,1) |
| 20.26 | 4.3835 | 16.7 | (0,1,-1) |
| 21.14 | 4.2031 | 7.9 | (0,0,2) |
| 22.47 | 3.9566 | 3.3 | (1,0,1) |
| 25.24 | 3.5279 | 2.7 | (0,1,-2) |
| 25.24 | 3.5279 | 2.7 | (0,1,1) |
| 28.47 | 3.1347 | 5.6 | (1,1,-1) |
| 29.12 | 3.0667 | 13.4 | (1,0,2) |
| 31.94 | 2.8020 | 42.9 | (0,0,3) |
| 32.29 | 2.7727 | 100.0 | (1,1,-2) |
| 32.29 | 2.7727 | 100.0 | (1,1,1) |
| 37.86 | 2.3763 | 6.8 | (1,0,3) |
| 39.70 | 2.2703 | 30.5 | (0,2,-1) |
| 40.22 | 2.2422 | 29.4 | (2,0,0) |
| 42.58 | 2.1230 | 3.3 | (0,1,-4) |
| 42.58 | 2.1230 | 3.3 | (0,1,3) |
| 45.40 | 1.9975 | 1.2 | (0,2,-3) |
| 45.40 | 1.9975 | 1.2 | (0,2,1) |
| 45.43 | 1.9962 | 4.7 | (2,1,-1) |
| 45.87 | 1.9783 | 2.4 | (2,0,2) |
| 47.38 | 1.9189 | 4.5 | (1,1,-4) |
| 47.38 | 1.9189 | 4.5 | (1,1,3) |
| 48.08 | 1.8924 | 1.9 | (2,1,-2) |
| 49.98 | 1.8247 | 3.2 | (1,2,-3) |
Energy Properties
Formation Energy/atom
-0.50402
eV/atom
Energy/atom
-44.79865
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-44.7986
eV/atom
Volume/atom
28.53
ų
c/a Ratio
1.9417
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
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
Pb · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.868
Family
Binary Alloy
Matrix Element
Pb · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-636614
Reference Citation
The crystal structure and related material properties of YPb2 were obtained from the Materials Project database (MP-ID: mp-636614, 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_YPb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48446322
_cell_length_b 4.54056807
_cell_length_c 8.70728146
_cell_angle_alpha 105.11363839
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YPb2
_chemical_formula_sum 'Y2 Pb4'
_cell_volume 171.16513258
_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
Y Y0 1 0.25000000 0.90254734 0.80509468 1.0
Y Y1 1 0.75000000 0.09745266 0.19490532 1.0
Pb Pb2 1 0.75000000 0.43430508 0.86861015 1.0
Pb Pb3 1 0.25000000 0.56569492 0.13138985 1.0
Pb Pb4 1 0.75000000 0.74792016 0.49584231 1.0
Pb Pb5 1 0.25000000 0.25207984 0.50415669 1.0
