YbMn2
传统材料 TRAMP-ID: mp-1102024 · Space group: P6_3/mmc (#194)
Basic Information
Formula
YbMn2
MP-ID
mp-1102024
Elements
2
Sites
12
Density
8.3713
g/cm³
Volume
224.48
ų
Cell a
5.4317
Å
Cell b
5.4317
Å
Cell c
8.7856
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
Yes
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 18.87 | 4.7040 | 16.5 | (1,0,-1,0) |
| 20.22 | 4.3928 | 8.1 | (0,0,0,2) |
| 21.43 | 4.1470 | 16.3 | (1,0,-1,1) |
| 27.79 | 3.2106 | 12.7 | (1,0,-1,2) |
| 32.98 | 2.7159 | 67.8 | (2,-1,-1,0) |
| 36.13 | 2.4861 | 100.0 | (1,0,-1,3) |
| 38.27 | 2.3520 | 10.3 | (2,0,-2,0) |
| 38.27 | 2.3520 | 5.1 | (2,-2,0,0) |
| 38.99 | 2.3100 | 85.5 | (2,-1,-1,2) |
| 39.67 | 2.2720 | 33.1 | (2,0,-2,1) |
| 39.67 | 2.2720 | 16.5 | (2,-2,0,1) |
| 41.10 | 2.1964 | 3.7 | (0,0,0,4) |
| 45.58 | 1.9902 | 4.6 | (1,0,-1,4) |
| 49.72 | 1.8338 | 5.0 | (2,0,-2,3) |
| 49.72 | 1.8338 | 2.5 | (2,-2,0,3) |
| 51.39 | 1.7779 | 1.7 | (3,-1,-2,0) |
| 52.51 | 1.7426 | 3.7 | (3,-1,-2,1) |
| 55.78 | 1.6481 | 4.4 | (3,-1,-2,2) |
| 55.85 | 1.6460 | 11.5 | (1,0,-1,5) |
| 58.90 | 1.5680 | 8.7 | (3,0,-3,0) |
| 58.90 | 1.5680 | 4.4 | (3,-3,0,0) |
| 60.96 | 1.5198 | 42.6 | (3,-1,-2,3) |
| 62.94 | 1.4767 | 20.2 | (3,0,-3,2) |
| 63.54 | 1.4643 | 4.3 | (0,0,0,6) |
Energy Properties
Formation Energy/atom
-0.15865
eV/atom
Energy/atom
-22.12400
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-22.1240
eV/atom
Volume/atom
18.71
ų
c/a Ratio
1.6175
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
12.2697
μB
Mag. Ordering
FiM
Mag. Sites
12
Magnetization/Volume
0.054660
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mn · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.788
Family
Binary Alloy
Matrix Element
Mn · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1102024
Reference Citation
The crystal structure and related material properties of YbMn2 were obtained from the Materials Project database (MP-ID: mp-1102024, 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_YbMn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43169759
_cell_length_b 5.43169759
_cell_length_c 8.78561856
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999538
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbMn2
_chemical_formula_sum 'Yb4 Mn8'
_cell_volume 224.47819423
_cell_formula_units_Z 4
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 0.33333300 0.66666700 0.43324424 1.0
Yb Yb1 1 0.66666700 0.33333300 0.56675576 1.0
Yb Yb2 1 0.66666700 0.33333300 0.93324424 1.0
Yb Yb3 1 0.33333300 0.66666700 0.06675576 1.0
Mn Mn4 1 0.00000000 0.00000000 0.50000000 1.0
Mn Mn5 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn6 1 0.83185881 0.16814119 0.25000000 1.0
Mn Mn7 1 0.83185881 0.66371662 0.25000000 1.0
Mn Mn8 1 0.33628338 0.16814119 0.25000000 1.0
Mn Mn9 1 0.16814119 0.83185881 0.75000000 1.0
Mn Mn10 1 0.16814119 0.33628338 0.75000000 1.0
Mn Mn11 1 0.66371662 0.83185881 0.75000000 1.0
