ErFe2
传统材料 TRAMP-ID: mp-1102680 · Space group: P6_3/mmc (#194)
Basic Information
Formula
ErFe2
MP-ID
mp-1102680
Elements
2
Sites
12
Density
9.7936
g/cm³
Volume
189.19
ų
Cell a
5.1303
Å
Cell b
5.1303
Å
Cell c
8.3029
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.04
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
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 | 4.4438 | 6.8 | (1,-1,0,0) |
| 19.99 | 4.4414 | 13.6 | (1,0,-1,0) |
| 21.40 | 4.1515 | 14.1 | (0,0,0,2) |
| 22.70 | 3.9180 | 6.3 | (1,-1,0,1) |
| 22.71 | 3.9163 | 12.6 | (1,0,-1,1) |
| 29.44 | 3.0336 | 8.0 | (1,-1,0,2) |
| 29.45 | 3.0328 | 15.9 | (1,0,-1,2) |
| 34.98 | 2.5652 | 70.1 | (2,-1,-1,0) |
| 35.00 | 2.5638 | 35.0 | (1,1,-2,0) |
| 38.31 | 2.3493 | 49.3 | (1,-1,0,3) |
| 38.32 | 2.3489 | 98.6 | (1,0,-1,3) |
| 40.60 | 2.2219 | 8.1 | (2,-2,0,0) |
| 40.63 | 2.2207 | 16.1 | (2,0,-2,0) |
| 41.38 | 2.1822 | 100.0 | (2,-1,-1,2) |
| 41.39 | 2.1813 | 49.9 | (1,1,-2,2) |
| 42.10 | 2.1464 | 26.1 | (2,-2,0,1) |
| 42.12 | 2.1453 | 52.1 | (2,0,-2,1) |
| 43.60 | 2.0757 | 9.6 | (0,0,0,4) |
| 48.40 | 1.8807 | 1.9 | (1,-1,0,4) |
| 48.40 | 1.8805 | 3.8 | (1,0,-1,4) |
| 52.84 | 1.7326 | 2.7 | (2,-2,0,3) |
| 52.86 | 1.7321 | 5.5 | (2,0,-2,3) |
| 54.65 | 1.6795 | 1.3 | (3,-2,-1,0) |
| 54.66 | 1.6791 | 1.3 | (3,-1,-2,0) |
Energy Properties
Formation Energy/atom
-0.09840
eV/atom
Energy/atom
-7.26766
eV/atom
Energy above Hull
0.0225
eV/atom
Uncorrected Energy
-7.2677
eV/atom
Volume/atom
15.77
ų
c/a Ratio
1.6184
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
13.5066
μB
Mag. Ordering
FiM
Mag. Sites
12
Magnetization/Volume
0.071390
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
0.773
Family
Fe-rich Alloy
Matrix Element
Fe · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1102680
Reference Citation
The crystal structure and related material properties of ErFe2 were obtained from the Materials Project database (MP-ID: mp-1102680, 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_ErFe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13032568
_cell_length_b 5.13032568
_cell_length_c 8.30292400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.03617805
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErFe2
_chemical_formula_sum 'Er4 Fe8'
_cell_volume 189.18779948
_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
Er Er0 1 0.66668000 0.33332000 0.56214100 1.0
Er Er1 1 0.33332000 0.66668000 0.43785900 1.0
Er Er2 1 0.33332000 0.66668000 0.06214100 1.0
Er Er3 1 0.66668000 0.33332000 0.93785900 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 0.16565200 0.33113000 0.75000000 1.0
Fe Fe7 1 0.16560300 0.83439700 0.75000000 1.0
Fe Fe8 1 0.66887000 0.83434800 0.75000000 1.0
Fe Fe9 1 0.83434800 0.66887000 0.25000000 1.0
Fe Fe10 1 0.83439700 0.16560300 0.25000000 1.0
Fe Fe11 1 0.33113000 0.16565200 0.25000000 1.0
