LuMn2
传统材料 TRAMP-ID: mp-1102182 · Space group: P6_3/mmc (#194)
Basic Information
Formula
LuMn2
MP-ID
mp-1102182
Elements
2
Sites
12
Density
10.3987
g/cm³
Volume
181.94
ų
Cell a
4.9858
Å
Cell b
4.9858
Å
Cell c
8.4416
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
119.88
°
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 |
|---|---|---|---|
| 20.55 | 4.3229 | 17.9 | (1,0,-1,0) |
| 20.58 | 4.3153 | 9.2 | (1,-1,0,0) |
| 21.05 | 4.2208 | 15.7 | (0,0,0,2) |
| 23.12 | 3.8478 | 13.8 | (1,0,-1,1) |
| 23.15 | 3.8423 | 6.7 | (1,-1,0,1) |
| 29.58 | 3.0200 | 13.5 | (1,0,-1,2) |
| 29.61 | 3.0174 | 6.4 | (1,-1,0,2) |
| 35.96 | 2.4973 | 32.1 | (1,1,-2,0) |
| 36.03 | 2.4929 | 64.0 | (2,-1,-1,0) |
| 38.16 | 2.3583 | 100.0 | (1,0,-1,3) |
| 38.18 | 2.3570 | 50.2 | (1,-1,0,3) |
| 41.79 | 2.1615 | 14.0 | (2,0,-2,0) |
| 41.87 | 2.1576 | 7.3 | (2,-2,0,0) |
| 42.04 | 2.1493 | 42.6 | (1,1,-2,2) |
| 42.10 | 2.1465 | 84.9 | (2,-1,-1,2) |
| 42.85 | 2.1104 | 7.0 | (0,0,0,4) |
| 43.21 | 2.0939 | 43.8 | (2,0,-2,1) |
| 43.28 | 2.0904 | 21.4 | (2,-2,0,1) |
| 47.97 | 1.8965 | 3.3 | (1,0,-1,4) |
| 47.99 | 1.8958 | 1.6 | (1,-1,0,4) |
| 53.45 | 1.7141 | 7.0 | (2,0,-2,3) |
| 53.52 | 1.7122 | 3.6 | (2,-2,0,3) |
| 56.27 | 1.6348 | 1.1 | (2,1,-3,0) |
| 56.35 | 1.6327 | 1.0 | (3,-1,-2,0) |
Energy Properties
Formation Energy/atom
0.00493
eV/atom
Energy/atom
-7.61031
eV/atom
Energy above Hull
0.0403
eV/atom
Uncorrected Energy
-7.6103
eV/atom
Volume/atom
15.16
ų
c/a Ratio
1.6931
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.9393
μB
Mag. Ordering
FiM
Mag. Sites
8
Magnetization/Volume
0.005160
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
0.761
Family
Binary Alloy
Matrix Element
Mn · 0.667
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1102182
Reference Citation
The crystal structure and related material properties of LuMn2 were obtained from the Materials Project database (MP-ID: mp-1102182, 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_LuMn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98578590
_cell_length_b 4.98578590
_cell_length_c 8.44160000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.88204978
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuMn2
_chemical_formula_sum 'Lu4 Mn8'
_cell_volume 181.94394351
_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 0.66662700 0.33337300 0.06409400 1.0
Lu Lu1 1 0.33337300 0.66662700 0.93590600 1.0
Lu Lu2 1 0.33337300 0.66662700 0.56409400 1.0
Lu Lu3 1 0.66662700 0.33337300 0.43590600 1.0
Mn Mn4 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn5 1 0.00000000 0.00000000 0.50000000 1.0
Mn Mn6 1 0.16919600 0.34203000 0.25000000 1.0
Mn Mn7 1 0.17071000 0.82929000 0.25000000 1.0
Mn Mn8 1 0.65797000 0.83080400 0.25000000 1.0
Mn Mn9 1 0.83080400 0.65797000 0.75000000 1.0
Mn Mn10 1 0.82929000 0.17071000 0.75000000 1.0
Mn Mn11 1 0.34203000 0.16919600 0.75000000 1.0
