MgTl3
Traditional Materials TRAMP-ID: mp-978262 · Space group: P6_3/mmc (#194)
Basic Information
Formula
MgTl3
MP-ID
mp-978262
Elements
2
Sites
8
Density
9.5283
g/cm³
Volume
222.18
ų
Cell a
7.0218
Å
Cell b
7.0218
Å
Cell c
5.2034
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 14.57 | 6.0811 | 8.4 | (1,0,-1,0) |
| 22.49 | 3.9536 | 38.5 | (1,0,-1,1) |
| 25.37 | 3.5109 | 16.2 | (2,-1,-1,0) |
| 29.38 | 3.0405 | 24.7 | (2,-2,0,0) |
| 29.38 | 3.0405 | 12.3 | (2,0,-2,0) |
| 34.15 | 2.6252 | 100.0 | (2,-2,0,1) |
| 34.15 | 2.6252 | 50.0 | (2,0,-2,1) |
| 34.47 | 2.6017 | 32.8 | (0,0,0,2) |
| 37.60 | 2.3920 | 1.7 | (1,0,-1,2) |
| 39.20 | 2.2984 | 3.9 | (3,-2,-1,0) |
| 39.20 | 2.2984 | 2.0 | (3,-1,-2,0) |
| 43.02 | 2.1025 | 5.8 | (3,-2,-1,1) |
| 43.02 | 2.1025 | 2.9 | (3,-1,-2,1) |
| 43.28 | 2.0903 | 8.1 | (2,-1,-1,2) |
| 44.71 | 2.0270 | 2.6 | (3,-3,0,0) |
| 44.71 | 2.0270 | 1.3 | (3,0,-3,0) |
| 45.91 | 1.9768 | 22.2 | (2,0,-2,2) |
| 52.10 | 1.7555 | 10.1 | (2,-4,2,0) |
| 52.10 | 1.7555 | 10.1 | (2,2,-4,0) |
| 52.10 | 1.7555 | 10.1 | (4,-2,-2,0) |
| 53.17 | 1.7225 | 4.1 | (3,-1,-2,2) |
| 55.06 | 1.6679 | 3.6 | (1,0,-1,3) |
| 57.44 | 1.6044 | 2.0 | (3,-4,1,1) |
| 57.44 | 1.6044 | 3.0 | (4,-3,-1,1) |
Energy Properties
Formation Energy/atom
0.04286
eV/atom
Energy/atom
-2.14336
eV/atom
Energy above Hull
0.0514
eV/atom
Uncorrected Energy
-40.8598
eV/atom
Volume/atom
27.77
ų
c/a Ratio
0.7410
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
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
Tl · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.687
Family
Binary Alloy
Matrix Element
Tl · 0.750
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-978262
Reference Citation
The crystal structure and related material properties of MgTl3 were obtained from the Materials Project database (MP-ID: mp-978262, 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_MgTl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02179012
_cell_length_b 7.02179190
_cell_length_c 5.20339301
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000618
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgTl3
_chemical_formula_sum 'Mg2 Tl6'
_cell_volume 222.18412878
_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
Mg Mg0 1 0.66666800 0.33333400 0.25000000 1.0
Mg Mg1 1 0.33333400 0.66666700 0.74999900 1.0
Tl Tl2 1 0.17146809 0.34293719 0.25000000 1.0
Tl Tl3 1 0.65706381 0.82853191 0.25000000 1.0
Tl Tl4 1 0.17146809 0.82853191 0.25000000 1.0
Tl Tl5 1 0.82853191 0.17146909 0.74999900 1.0
Tl Tl6 1 0.34293819 0.17146909 0.74999900 1.0
Tl Tl7 1 0.82853091 0.65706281 0.74999900 1.0
