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LuFe2

传统材料 TRA

MP-ID: mp-1101907 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula
LuFe2
MP-ID
mp-1101907
Elements
2
Sites
12
Density
10.4027
g/cm³
Volume
183.03
ų
Cell a
5.0640
Å
Cell b
5.0640
Å
Cell c
8.2406
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
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)
2θd (Å)Ihkl
20.25 4.3861 16.0 (1,0,-1,0)
20.25 4.3853 8.0 (1,-1,0,0)
21.57 4.1203 15.8 (0,0,0,2)
22.97 3.8718 13.5 (1,0,-1,1)
22.97 3.8713 6.7 (1,-1,0,1)
29.75 3.0031 16.0 (1,0,-1,2)
29.75 3.0028 8.0 (1,-1,0,2)
35.45 2.5325 35.4 (1,1,-2,0)
35.45 2.5320 70.7 (2,-1,-1,0)
38.68 2.3280 100.0 (1,0,-1,3)
38.68 2.3279 50.0 (1,-1,0,3)
41.16 2.1930 16.0 (2,0,-2,0)
41.17 2.1927 8.0 (2,-2,0,0)
41.87 2.1575 49.0 (1,1,-2,2)
41.88 2.1572 97.9 (2,-1,-1,2)
42.66 2.1193 50.0 (2,0,-2,1)
42.67 2.1189 25.0 (2,-2,0,1)
43.95 2.0601 8.9 (0,0,0,4)
48.84 1.8647 3.4 (1,0,-1,4)
48.84 1.8646 1.7 (1,-1,0,4)
53.46 1.7138 6.3 (2,0,-2,3)
53.47 1.7136 3.1 (2,-2,0,3)
55.42 1.6579 1.3 (2,1,-3,0)
55.43 1.6577 1.3 (3,-1,-2,0)
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Energy Properties

Formation Energy/atom
-0.15132
eV/atom
Energy/atom
-7.30523
eV/atom
Energy above Hull
0.0235
eV/atom
Uncorrected Energy
-7.3052
eV/atom
Volume/atom
15.25
ų
c/a Ratio
1.6273

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
12.3602
μB
Mag. Ordering
FiM
Mag. Sites
12
Magnetization/Volume
0.067530
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
0.772
Family
Fe-rich Alloy
Matrix Element
Fe · 0.667

Related Tasks

Related computation task IDs (2)
aaaeaaiv aaaeznkf

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1101907
Reference Citation

The crystal structure and related material properties of LuFe2 were obtained from the Materials Project database (MP-ID: mp-1101907, 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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# generated using pymatgen
data_LuFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06400003
_cell_length_b   5.06400003
_cell_length_c   8.24055300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.98829415
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LuFe2
_chemical_formula_sum   'Lu4 Fe8'
_cell_volume   183.03140096
_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
  Lu  Lu0  1  0.66669800  0.33330200  0.56228500  1.0
  Lu  Lu1  1  0.33330200  0.66669800  0.43771500  1.0
  Lu  Lu2  1  0.33330200  0.66669800  0.06228500  1.0
  Lu  Lu3  1  0.66669800  0.33330200  0.93771500  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  0.16691400  0.33380100  0.75000000  1.0
  Fe  Fe7  1  0.16689300  0.83310700  0.75000000  1.0
  Fe  Fe8  1  0.66619900  0.83308600  0.75000000  1.0
  Fe  Fe9  1  0.83308600  0.66619900  0.25000000  1.0
  Fe  Fe10  1  0.83310700  0.16689300  0.25000000  1.0
  Fe  Fe11  1  0.33380100  0.16691400  0.25000000  1.0
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