Basic Information
Formula
Lu(BRh)4
MP-ID
mp-1006099
Elements
3
Sites
36
Density
9.9410
g/cm³
Volume
420.83
ų
Cell a
9.1501
Å
Cell b
9.1501
Å
Cell c
9.1501
Å
α Angle
131.50
°
β Angle
131.50
°
γ Angle
71.03
°
Space Group
I4_1/acd
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
Stability
No
Packing Fraction
-
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 |
|---|---|---|---|
| 20.53 | 4.3265 | 3.7 | (2,0,-1) |
| 23.67 | 3.7584 | 9.4 | (1,-1,1) |
| 23.89 | 3.7240 | 8.9 | (2,2,-2) |
| 26.57 | 3.3554 | 5.4 | (2,0,-2) |
| 27.19 | 3.2791 | 4.9 | (2,-1,-1) |
| 32.16 | 2.7837 | 59.3 | (3,0,-2) |
| 33.73 | 2.6576 | 8.8 | (2,-2,0) |
| 33.89 | 2.6454 | 22.0 | (3,1,-3) |
| 39.81 | 2.2645 | 100.0 | (3,-1,-2) |
| 40.09 | 2.2494 | 42.0 | (3,3,-4) |
| 40.46 | 2.2296 | 34.3 | (4,1,-3) |
| 41.76 | 2.1632 | 11.5 | (4,0,-2) |
| 43.70 | 2.0715 | 1.5 | (4,2,-4) |
| 43.85 | 2.0647 | 11.6 | (3,-2,-1) |
| 45.26 | 2.0036 | 3.8 | (4,0,-3) |
| 47.29 | 1.9222 | 5.8 | (4,-1,-2) |
| 48.44 | 1.8792 | 5.3 | (2,-2,2) |
| 48.92 | 1.8620 | 4.1 | (4,4,-4) |
| 50.43 | 1.8096 | 4.4 | (3,-2,-2) |
| 50.78 | 1.7980 | 1.2 | (5,2,-4) |
| 53.66 | 1.7081 | 3.4 | (5,0,-3) |
| 54.60 | 1.6808 | 10.0 | (3,-3,1) |
| 54.71 | 1.6777 | 6.3 | (4,0,-4) |
| 55.04 | 1.6685 | 9.2 | (5,3,-5) |
Energy Properties
Formation Energy/atom
-0.62948
eV/atom
Energy/atom
-18.85283
eV/atom
Energy above Hull
0.0226
eV/atom
Uncorrected Energy
-7.3168
eV/atom
Volume/atom
11.69
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0361
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000090
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
B · 0.444
Element Family
N/A
Solute Fraction
0.556
Interstitial Fraction
0.444
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.483
Family
B-rich Multi-Component
Matrix Element
B · 0.444
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1006099
Reference Citation
The crystal structure and related material properties of Lu(BRh)4 were obtained from the Materials Project database (MP-ID: mp-1006099, 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_Lu(BRh)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.15010259
_cell_length_b 9.15010259
_cell_length_c 9.15010259
_cell_angle_alpha 131.49654737
_cell_angle_beta 131.49654737
_cell_angle_gamma 71.02534735
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu(BRh)4
_chemical_formula_sum 'Lu4 B16 Rh16'
_cell_volume 420.82617647
_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 0.75000000 0.75000000 0.00000000 1.0
Lu Lu1 1 0.50000000 0.00000000 0.50000000 1.0
Lu Lu2 1 0.00000000 0.50000000 0.50000000 1.0
Lu Lu3 1 0.25000000 0.25000000 0.00000000 1.0
B B4 1 0.74764300 0.05482500 0.96704900 1.0
B B5 1 0.08777600 0.78059400 0.03295100 1.0
B B6 1 0.50235700 0.96940600 0.80718300 1.0
B B7 1 0.16222400 0.69517500 0.19281700 1.0
B B8 1 0.44517500 0.75235700 0.03295100 1.0
B B9 1 0.71940600 0.41222400 0.96704900 1.0
B B10 1 0.53059400 0.99764300 0.19281700 1.0
B B11 1 0.80482500 0.33777600 0.80718300 1.0
B B12 1 0.00235700 0.19517500 0.53295100 1.0
B B13 1 0.66222400 0.46940600 0.46704900 1.0
B B14 1 0.24764300 0.28059400 0.69281700 1.0
B B15 1 0.58777600 0.55482500 0.30718300 1.0
B B16 1 0.30482500 0.49764300 0.46704900 1.0
B B17 1 0.03059400 0.83777600 0.53295100 1.0
B B18 1 0.21940600 0.25235700 0.30718300 1.0
B B19 1 0.94517500 0.91222400 0.69281700 1.0
Rh Rh20 1 0.69678300 0.15907200 0.22926800 1.0
Rh Rh21 1 0.92980500 0.46751500 0.77073200 1.0
Rh Rh22 1 0.55321700 0.28248500 0.96228900 1.0
Rh Rh23 1 0.32019500 0.59092800 0.03771100 1.0
Rh Rh24 1 0.34092800 0.80321700 0.77073200 1.0
Rh Rh25 1 0.03248500 0.57019500 0.22926800 1.0
Rh Rh26 1 0.21751500 0.94678300 0.03771100 1.0
Rh Rh27 1 0.90907200 0.17980500 0.96228900 1.0
Rh Rh28 1 0.05321700 0.09092800 0.27073200 1.0
Rh Rh29 1 0.82019500 0.78248500 0.72926800 1.0
Rh Rh30 1 0.19678300 0.96751500 0.53771100 1.0
Rh Rh31 1 0.42980500 0.65907200 0.46228900 1.0
Rh Rh32 1 0.40907200 0.44678300 0.72926800 1.0
Rh Rh33 1 0.71751500 0.67980500 0.27073200 1.0
Rh Rh34 1 0.53248500 0.30321700 0.46228900 1.0
Rh Rh35 1 0.84092800 0.07019500 0.53771100 1.0
