Tl3Cr
传统材料 TRAMP-ID: mp-972130 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Tl3Cr
MP-ID
mp-972130
Elements
2
Sites
8
Density
10.4009
g/cm³
Volume
212.39
ų
Cell a
6.7042
Å
Cell b
6.7042
Å
Cell c
5.4563
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 |
|---|---|---|---|
| 15.26 | 5.8060 | 3.4 | (1,0,-1,0) |
| 22.36 | 3.9761 | 17.4 | (1,0,-1,1) |
| 26.59 | 3.3521 | 6.5 | (2,-1,-1,0) |
| 30.80 | 2.9030 | 23.4 | (2,0,-2,0) |
| 32.83 | 2.7282 | 26.5 | (0,0,0,2) |
| 35.01 | 2.5628 | 100.0 | (2,0,-2,1) |
| 41.13 | 2.1945 | 1.5 | (3,-1,-2,0) |
| 42.73 | 2.1160 | 3.9 | (2,-1,-1,2) |
| 44.50 | 2.0360 | 1.3 | (3,-2,-1,1) |
| 44.50 | 2.0360 | 2.5 | (3,-1,-2,1) |
| 45.63 | 1.9880 | 16.0 | (2,0,-2,2) |
| 46.95 | 1.9353 | 1.6 | (3,0,-3,0) |
| 52.74 | 1.7356 | 1.9 | (1,0,-1,3) |
| 53.60 | 1.7099 | 1.5 | (3,-1,-2,2) |
| 54.77 | 1.6761 | 18.6 | (4,-2,-2,0) |
| 58.47 | 1.5785 | 1.1 | (3,0,-3,2) |
| 59.89 | 1.5444 | 2.6 | (4,-1,-3,1) |
| 60.02 | 1.5413 | 7.1 | (2,-2,0,3) |
| 60.02 | 1.5413 | 14.2 | (2,0,-2,3) |
| 64.16 | 1.4515 | 1.9 | (4,0,-4,0) |
| 65.34 | 1.4281 | 21.8 | (4,-2,-2,2) |
| 66.68 | 1.4027 | 5.1 | (4,-4,0,1) |
| 66.68 | 1.4027 | 10.2 | (4,0,-4,1) |
| 68.83 | 1.3641 | 3.2 | (0,0,0,4) |
Energy Properties
Formation Energy/atom
0.45016
eV/atom
Energy/atom
-43.20265
eV/atom
Energy above Hull
0.4502
eV/atom
Uncorrected Energy
-3.7351
eV/atom
Volume/atom
26.55
ų
c/a Ratio
0.8139
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
8.8109
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.041490
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Tl · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.521
Family
Binary Alloy
Matrix Element
Tl · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-972130
Reference Citation
The crystal structure and related material properties of Tl3Cr were obtained from the Materials Project database (MP-ID: mp-972130, 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_Tl3Cr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70419236
_cell_length_b 6.70419236
_cell_length_c 5.45634200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000356
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl3Cr
_chemical_formula_sum 'Tl6 Cr2'
_cell_volume 212.38563220
_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
Tl Tl0 1 0.17051400 0.82948600 0.25000000 1.0
Tl Tl1 1 0.82948600 0.65897100 0.75000000 1.0
Tl Tl2 1 0.34102900 0.17051400 0.75000000 1.0
Tl Tl3 1 0.82948600 0.17051400 0.75000000 1.0
Tl Tl4 1 0.17051400 0.34102900 0.25000000 1.0
Tl Tl5 1 0.65897100 0.82948600 0.25000000 1.0
Cr Cr6 1 0.33333300 0.66666700 0.75000000 1.0
Cr Cr7 1 0.66666700 0.33333300 0.25000000 1.0
