Yb2Mg
传统材料 TRAMP-ID: mp-980663 · Space group: C2/m (#12)
Basic Information
Formula
Yb2Mg
MP-ID
mp-980663
Elements
2
Sites
6
Density
7.3986
g/cm³
Volume
166.26
ų
Cell a
6.0344
Å
Cell b
6.0344
Å
Cell c
8.9162
Å
α Angle
68.77
°
β Angle
68.77
°
γ Angle
33.59
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mC
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 |
|---|---|---|---|
| 10.72 | 8.2536 | 50.1 | (0,0,1) |
| 15.98 | 5.5466 | 1.8 | (1,1,1) |
| 16.58 | 5.3477 | 12.5 | (1,1,0) |
| 21.53 | 4.1268 | 4.3 | (0,0,2) |
| 21.66 | 4.1030 | 2.8 | (1,1,2) |
| 22.98 | 3.8695 | 13.3 | (1,1,-1) |
| 26.89 | 3.3151 | 6.1 | (1,0,0) |
| 27.80 | 3.2091 | 33.7 | (1,0,1) |
| 30.40 | 2.9404 | 25.5 | (1,1,3) |
| 31.01 | 2.8836 | 21.2 | (2,2,1) |
| 32.02 | 2.7954 | 54.8 | (1,1,-2) |
| 32.28 | 2.7733 | 45.5 | (2,2,2) |
| 32.55 | 2.7512 | 2.7 | (0,0,3) |
| 32.60 | 2.7465 | 100.0 | (1,0,2) |
| 33.51 | 2.6739 | 1.1 | (2,2,0) |
| 34.73 | 2.5829 | 1.7 | (2,1,1) |
| 36.03 | 2.4928 | 79.1 | (2,1,0) |
| 36.71 | 2.4481 | 3.1 | (1,0,-2) |
| 36.87 | 2.4382 | 2.1 | (2,1,2) |
| 40.47 | 2.2290 | 22.5 | (1,1,4) |
| 40.47 | 2.2287 | 9.9 | (2,1,-1) |
| 41.98 | 2.1521 | 2.5 | (2,1,3) |
| 42.25 | 2.1393 | 1.3 | (1,1,-3) |
| 45.23 | 2.0047 | 11.2 | (1,0,-3) |
Energy Properties
Formation Energy/atom
-0.01855
eV/atom
Energy/atom
-25.76124
eV/atom
Energy above Hull
0.0434
eV/atom
Uncorrected Energy
-25.7612
eV/atom
Volume/atom
27.71
ų
c/a Ratio
1.4776
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.3108
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.007880
μB/ų
Elastic Properties
KVRH
21.912
GPa
GVRH
6.470
GPa
Young's Modulus E
17.671
GPa
Poisson Ratio ν
0.366
Pugh Ratio K/G
3.387
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
-55.058
Lame λ
17.599
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Yb · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.674
Family
Binary Alloy
Matrix Element
Yb · 0.667
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-980663
Reference Citation
The crystal structure and related material properties of Yb2Mg were obtained from the Materials Project database (MP-ID: mp-980663, 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_Yb2Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03440143
_cell_length_b 6.03440143
_cell_length_c 8.91623629
_cell_angle_alpha 68.76671907
_cell_angle_beta 68.76671907
_cell_angle_gamma 33.58581298
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb2Mg
_chemical_formula_sum 'Yb4 Mg2'
_cell_volume 166.25824413
_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 0.15963091 0.15963091 0.91786493 1.0
Yb Yb1 1 0.84036909 0.84036909 0.08213507 1.0
Yb Yb2 1 0.51051871 0.51051871 0.27513906 1.0
Yb Yb3 1 0.48948129 0.48948129 0.72486094 1.0
Mg Mg4 1 0.18690509 0.18690509 0.41527400 1.0
Mg Mg5 1 0.81309491 0.81309491 0.58472600 1.0
