YbSm3
Traditional Materials TRAMP-ID: mp-979988 · Space group: I4/mmm (#139)
Basic Information
Formula
YbSm3
MP-ID
mp-979988
Elements
2
Sites
4
Density
7.9196
g/cm³
Volume
130.86
ų
Cell a
6.2010
Å
Cell b
6.2010
Å
Cell c
6.2010
Å
α Angle
131.53
°
β Angle
131.53
°
γ Angle
70.98
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
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 |
|---|---|---|---|
| 30.50 | 2.9312 | 100.0 | (1,1,0) |
| 30.50 | 2.9311 | 100.0 | (2,0,-1) |
| 35.26 | 2.5455 | 68.1 | (1,-1,1) |
| 35.56 | 2.5245 | 33.3 | (2,2,-2) |
| 50.72 | 1.7999 | 12.2 | (0,0,2) |
| 50.72 | 1.7999 | 12.2 | (2,-2,0) |
| 50.95 | 1.7925 | 24.0 | (1,3,-1) |
| 50.95 | 1.7925 | 24.0 | (3,1,-1) |
| 60.35 | 1.5338 | 14.4 | (0,2,1) |
| 60.35 | 1.5338 | 28.9 | (1,-3,0) |
| 60.35 | 1.5338 | 14.4 | (3,-1,0) |
| 60.75 | 1.5246 | 14.2 | (3,3,-2) |
| 60.75 | 1.5246 | 14.2 | (4,2,-3) |
| 63.47 | 1.4656 | 12.4 | (2,2,0) |
| 63.47 | 1.4656 | 12.4 | (4,0,-2) |
| 74.56 | 1.2728 | 3.9 | (2,-2,-2) |
| 74.56 | 1.2728 | 3.9 | (2,-2,2) |
| 75.29 | 1.2623 | 3.8 | (4,4,-4) |
| 82.65 | 1.1674 | 6.0 | (1,1,2) |
| 82.65 | 1.1674 | 6.0 | (4,-2,-1) |
| 83.01 | 1.1634 | 11.8 | (2,4,-1) |
| 83.01 | 1.1634 | 11.8 | (4,2,-1) |
| 85.25 | 1.1384 | 2.8 | (1,-1,-3) |
| 85.25 | 1.1384 | 2.8 | (1,-1,3) |
Energy Properties
Formation Energy/atom
0.02760
eV/atom
Energy/atom
-31.40444
eV/atom
Energy above Hull
0.0294
eV/atom
Uncorrected Energy
-31.4044
eV/atom
Volume/atom
32.72
ų
c/a Ratio
1.0000
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
Sm · 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
0.622
Family
Binary Alloy
Matrix Element
Sm · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-979988
Reference Citation
The crystal structure and related material properties of YbSm3 were obtained from the Materials Project database (MP-ID: mp-979988, 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_YbSm3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.20096057
_cell_length_b 6.20096057
_cell_length_c 6.20096096
_cell_angle_alpha 131.52747753
_cell_angle_beta 131.52748720
_cell_angle_gamma 70.97634371
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbSm3
_chemical_formula_sum 'Yb1 Sm3'
_cell_volume 130.86201080
_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
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1.0
Sm Sm1 1 0.75000000 0.25000000 0.50000000 1.0
Sm Sm2 1 0.25000000 0.75000000 0.50000000 1.0
Sm Sm3 1 0.50000000 0.50000000 0.00000000 1.0
