Basic Information
Formula
La5(TcB3)2
MP-ID
mp-3293846
Elements
3
Sites
13
Density
6.9532
g/cm³
Volume
228.16
ų
Cell a
8.9207
Å
Cell b
8.9207
Å
Cell c
8.9207
Å
α Angle
36.80
°
β Angle
36.80
°
γ Angle
36.80
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hR
Stability
Yes
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 |
|---|---|---|---|
| 10.65 | 8.3070 | 1.8 | (1,1,1) |
| 18.54 | 4.7863 | 1.4 | (1,0,0) |
| 21.39 | 4.1535 | 21.9 | (2,2,2) |
| 23.16 | 3.8404 | 2.0 | (2,1,1) |
| 25.55 | 3.4859 | 8.7 | (2,2,1) |
| 31.10 | 2.8755 | 28.3 | (3,2,2) |
| 31.78 | 2.8158 | 100.0 | (1,0,-1) |
| 32.33 | 2.7690 | 4.0 | (3,3,3) |
| 34.15 | 2.6253 | 7.2 | (2,3,3) |
| 34.15 | 2.6253 | 14.4 | (3,3,2) |
| 38.63 | 2.3307 | 13.5 | (2,1,3) |
| 38.63 | 2.3307 | 27.0 | (3,2,1) |
| 41.21 | 2.1905 | 1.7 | (3,1,1) |
| 43.58 | 2.0768 | 6.3 | (4,4,4) |
| 45.06 | 2.0119 | 10.1 | (3,3,1) |
| 45.97 | 1.9743 | 4.5 | (3,2,4) |
| 45.97 | 1.9743 | 9.1 | (4,3,2) |
| 47.34 | 1.9202 | 5.7 | (4,2,2) |
| 47.34 | 1.9202 | 2.8 | (2,4,2) |
| 51.20 | 1.7841 | 3.2 | (5,4,4) |
| 52.96 | 1.7289 | 2.0 | (3,2,0) |
| 54.94 | 1.6714 | 5.0 | (4,3,5) |
| 54.94 | 1.6714 | 10.1 | (5,4,3) |
| 56.19 | 1.6370 | 7.0 | (4,2,1) |
Energy Properties
Formation Energy/atom
-0.44671
eV/atom
Energy/atom
-19.27220
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-19.2722
eV/atom
Volume/atom
17.55
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
0.9917
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.004350
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
B · 0.462
Element Family
N/A
Solute Fraction
0.538
Interstitial Fraction
0.462
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.481
Family
B-rich Multi-Component
Matrix Element
B · 0.462
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293846
Reference Citation
The crystal structure and related material properties of La5(TcB3)2 were obtained from the Materials Project database (MP-ID: mp-3293846, 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_La5(TcB3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.92065169
_cell_length_b 8.92065149
_cell_length_c 8.92065228
_cell_angle_alpha 36.80031983
_cell_angle_beta 36.80032282
_cell_angle_gamma 36.80032059
_symmetry_Int_Tables_number 1
_chemical_formula_structural La5(TcB3)2
_chemical_formula_sum 'La5 Tc2 B6'
_cell_volume 228.16249677
_cell_formula_units_Z 1
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
La La0 1 0.58230220 0.58230220 0.58230220 1.0
La La1 1 0.41769780 0.41769780 0.41769780 1.0
La La2 1 0.75043363 0.75043363 0.75043363 1.0
La La3 1 0.24956637 0.24956637 0.24956637 1.0
La La4 1 0.00000000 0.00000000 0.00000000 1.0
Tc Tc5 1 0.88472777 0.88472777 0.88472777 1.0
Tc Tc6 1 0.11527223 0.11527223 0.11527223 1.0
B B7 1 0.50000000 0.83213161 0.16786839 1.0
B B8 1 0.16786839 0.50000000 0.83213161 1.0
B B9 1 0.83213161 0.16786839 0.50000000 1.0
B B10 1 0.50000000 0.16786839 0.83213161 1.0
B B11 1 0.83213161 0.50000000 0.16786839 1.0
B B12 1 0.16786839 0.83213161 0.50000000 1.0
