LuBr
Traditional Materials TRAMP-ID: mp-973976 · Space group: P6_3mc (#186)
Basic Information
Formula
LuBr
MP-ID
mp-973976
Elements
2
Sites
4
Density
7.6105
g/cm³
Volume
111.22
ų
Cell a
3.6069
Å
Cell b
3.6069
Å
Cell c
9.8718
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3mc
Point Group
6mm
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 |
|---|---|---|---|
| 17.97 | 4.9359 | 28.0 | (0,0,0,2) |
| 28.58 | 3.1236 | 13.7 | (1,-1,0,0) |
| 28.58 | 3.1236 | 27.3 | (1,0,-1,0) |
| 30.01 | 2.9781 | 100.0 | (1,0,-1,1) |
| 33.96 | 2.6395 | 9.0 | (1,0,-1,2) |
| 36.40 | 2.4679 | 23.7 | (0,0,0,4) |
| 39.79 | 2.2655 | 85.2 | (1,0,-1,3) |
| 46.92 | 1.9365 | 17.3 | (1,0,-1,4) |
| 50.61 | 1.8034 | 22.4 | (2,-1,-1,0) |
| 50.61 | 1.8034 | 11.2 | (1,1,-2,0) |
| 54.14 | 1.6939 | 9.9 | (2,-1,-1,2) |
| 55.02 | 1.6689 | 2.2 | (1,-1,0,5) |
| 55.02 | 1.6689 | 4.5 | (1,0,-1,5) |
| 55.88 | 1.6453 | 4.1 | (0,0,0,6) |
| 59.16 | 1.5618 | 1.8 | (2,-2,0,0) |
| 59.16 | 1.5618 | 3.5 | (2,0,-2,0) |
| 59.97 | 1.5426 | 4.7 | (2,-2,0,1) |
| 59.97 | 1.5426 | 9.5 | (2,0,-2,1) |
| 62.36 | 1.4891 | 1.1 | (2,0,-2,2) |
| 63.94 | 1.4561 | 18.3 | (2,-1,-1,4) |
| 63.94 | 1.4561 | 9.2 | (1,1,-2,4) |
| 63.95 | 1.4557 | 4.1 | (1,0,-1,6) |
| 66.24 | 1.4110 | 19.0 | (2,0,-2,3) |
| 71.48 | 1.3198 | 1.7 | (2,-2,0,4) |
Energy Properties
Formation Energy/atom
-1.19511
eV/atom
Energy/atom
-4.27443
eV/atom
Energy above Hull
0.2814
eV/atom
Uncorrected Energy
-4.0074
eV/atom
Volume/atom
27.81
ų
c/a Ratio
2.7369
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0003
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Lu · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.357
Family
Binary Alloy
Matrix Element
Lu · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-973976
Reference Citation
The crystal structure and related material properties of LuBr were obtained from the Materials Project database (MP-ID: mp-973976, 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_LuBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.60687442
_cell_length_b 3.60687442
_cell_length_c 9.87174900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000775
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuBr
_chemical_formula_sum 'Lu2 Br2'
_cell_volume 111.22098742
_cell_formula_units_Z 2
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 0.66666700 0.33333300 0.83099000 1.0
Lu Lu1 1 0.33333300 0.66666700 0.33099000 1.0
Br Br2 1 0.66666700 0.33333300 0.54401100 1.0
Br Br3 1 0.33333300 0.66666700 0.04401100 1.0
