YbFe2
传统材料 TRAMP-ID: mp-1103467 · Space group: P6_3/mmc (#194)
Basic Information
Formula
YbFe2
MP-ID
mp-1103467
Elements
2
Sites
12
Density
9.8987
g/cm³
Volume
191.06
ų
Cell a
5.1289
Å
Cell b
5.1304
Å
Cell c
8.3833
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
119.99
°
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 |
|---|---|---|---|
| 19.98 | 4.4435 | 6.7 | (0,1,-1,0) |
| 19.99 | 4.4422 | 13.4 | (1,0,-1,0) |
| 21.20 | 4.1917 | 14.7 | (0,0,0,2) |
| 22.65 | 3.9261 | 7.4 | (0,1,-1,1) |
| 22.65 | 3.9252 | 14.8 | (1,0,-1,1) |
| 29.29 | 3.0491 | 8.5 | (0,1,-1,2) |
| 29.29 | 3.0487 | 17.1 | (1,0,-1,2) |
| 34.98 | 2.5652 | 70.3 | (1,1,-2,0) |
| 34.99 | 2.5644 | 35.1 | (2,-1,-1,0) |
| 38.04 | 2.3655 | 50.0 | (0,1,-1,3) |
| 38.04 | 2.3653 | 100.0 | (1,0,-1,3) |
| 40.61 | 2.2218 | 8.0 | (0,2,-2,0) |
| 40.62 | 2.2211 | 16.0 | (2,0,-2,0) |
| 41.26 | 2.1880 | 97.5 | (1,1,-2,2) |
| 41.27 | 2.1875 | 48.7 | (2,-1,-1,2) |
| 42.07 | 2.1476 | 25.5 | (0,2,-2,1) |
| 42.09 | 2.1470 | 51.1 | (2,0,-2,1) |
| 43.16 | 2.0958 | 8.8 | (0,0,0,4) |
| 48.00 | 1.8956 | 2.1 | (0,1,-1,4) |
| 48.00 | 1.8955 | 4.3 | (1,0,-1,4) |
| 52.63 | 1.7391 | 3.1 | (0,2,-2,3) |
| 52.64 | 1.7388 | 6.2 | (2,0,-2,3) |
| 54.65 | 1.6794 | 1.5 | (1,2,-3,0) |
| 54.66 | 1.6792 | 1.5 | (2,1,-3,0) |
Energy Properties
Formation Energy/atom
-0.05101
eV/atom
Energy/atom
-21.83639
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-21.8364
eV/atom
Volume/atom
15.92
ų
c/a Ratio
1.6345
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
15.4231
μB
Mag. Ordering
FiM
Mag. Sites
12
Magnetization/Volume
0.080720
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Fe · 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
Fe-rich Alloy
Matrix Element
Fe · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1103467
Reference Citation
The crystal structure and related material properties of YbFe2 were obtained from the Materials Project database (MP-ID: mp-1103467, 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_YbFe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12888481
_cell_length_b 5.13041916
_cell_length_c 8.38330525
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99010740
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbFe2
_chemical_formula_sum 'Yb4 Fe8'
_cell_volume 191.05789519
_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 0.33336261 0.66672521 0.43699079 1.0
Yb Yb1 1 0.66663739 0.33327479 0.56300921 1.0
Yb Yb2 1 0.66663739 0.33327479 0.93699079 1.0
Yb Yb3 1 0.33336261 0.66672521 0.06300921 1.0
Fe Fe4 1 0.00000000 0.00000000 0.50000000 1.0
Fe Fe5 1 0.00000000 0.00000000 0.00000000 1.0
Fe Fe6 1 0.83686489 0.16334990 0.25000000 1.0
Fe Fe7 1 0.83691972 0.67383943 0.25000000 1.0
Fe Fe8 1 0.32648500 0.16334990 0.25000000 1.0
Fe Fe9 1 0.16313511 0.83665010 0.75000000 1.0
Fe Fe10 1 0.16308028 0.32616057 0.75000000 1.0
Fe Fe11 1 0.67351500 0.83665010 0.75000000 1.0
