Lu3Tl
传统材料 TRAMP-ID: mp-1185522 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Lu3Tl
MP-ID
mp-1185522
Elements
2
Sites
8
Density
11.4106
g/cm³
Volume
212.26
ų
Cell a
6.6679
Å
Cell b
6.6679
Å
Cell c
5.5126
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
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 20)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 30.97 | 2.8873 | 7.7 | (0,2,-2,0) |
| 30.97 | 2.8873 | 15.4 | (2,0,-2,0) |
| 32.48 | 2.7563 | 27.3 | (0,0,0,2) |
| 35.08 | 2.5577 | 100.0 | (2,0,-2,1) |
| 45.50 | 1.9937 | 16.3 | (2,0,-2,2) |
| 55.09 | 1.6670 | 12.4 | (2,2,-4,0) |
| 55.09 | 1.6670 | 6.2 | (4,-2,-2,0) |
| 59.64 | 1.5502 | 7.3 | (0,2,-2,3) |
| 59.64 | 1.5502 | 14.7 | (2,0,-2,3) |
| 64.55 | 1.4437 | 1.9 | (4,0,-4,0) |
| 65.43 | 1.4264 | 14.8 | (2,2,-4,2) |
| 65.43 | 1.4264 | 7.4 | (4,-2,-2,2) |
| 67.01 | 1.3966 | 5.2 | (0,4,-4,1) |
| 67.01 | 1.3966 | 10.3 | (4,0,-4,1) |
| 68.03 | 1.3782 | 3.3 | (0,0,0,4) |
| 74.14 | 1.2789 | 1.3 | (0,4,-4,2) |
| 74.14 | 1.2789 | 2.6 | (4,0,-4,2) |
| 76.61 | 1.2437 | 3.6 | (2,0,-2,4) |
| 85.55 | 1.1352 | 2.7 | (0,4,-4,3) |
| 85.55 | 1.1352 | 5.5 | (4,0,-4,3) |
Energy Properties
Formation Energy/atom
-0.13999
eV/atom
Energy/atom
-4.12412
eV/atom
Energy above Hull
0.0326
eV/atom
Uncorrected Energy
-42.0683
eV/atom
Volume/atom
26.53
ų
c/a Ratio
0.8267
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
2.8798
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.013570
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Lu · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.620
Family
Binary Alloy
Matrix Element
Lu · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1185522
Reference Citation
The crystal structure and related material properties of Lu3Tl were obtained from the Materials Project database (MP-ID: mp-1185522, 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_Lu3Tl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66792432
_cell_length_b 6.66792540
_cell_length_c 5.51261170
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999464
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu3Tl
_chemical_formula_sum 'Lu6 Tl2'
_cell_volume 212.26063156
_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 0.16830924 0.33661847 0.25000000 1.0
Lu Lu1 1 0.66338253 0.83169176 0.25000000 1.0
Lu Lu2 1 0.16831024 0.83169176 0.25000000 1.0
Lu Lu3 1 0.83168976 0.66338153 0.74999900 1.0
Lu Lu4 1 0.33661647 0.16830824 0.74999900 1.0
Lu Lu5 1 0.83169076 0.16830824 0.74999900 1.0
Tl Tl6 1 0.33333400 0.66666700 0.74999900 1.0
Tl Tl7 1 0.66666700 0.33333300 0.25000000 1.0
