Na3Tl
Traditional Materials TRA Elasticity Data ELAMP-ID: mp-977403 · Space group: I4/mmm (#139)
Basic Information
Formula
Na3Tl
MP-ID
mp-977403
Elements
2
Sites
4
Density
3.8679
g/cm³
Volume
117.35
ų
Cell a
6.0042
Å
Cell b
6.0042
Å
Cell c
6.0042
Å
α Angle
131.95
°
β Angle
131.95
°
γ Angle
70.31
°
Space Group
I4/mmm
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 |
|---|---|---|---|
| 18.07 | 4.9089 | 32.6 | (1,1,-1) |
| 20.29 | 4.3767 | 100.0 | (1,0,0) |
| 25.77 | 3.4573 | 28.3 | (0,0,1) |
| 31.65 | 2.8266 | 83.2 | (1,1,0) |
| 32.93 | 2.7196 | 30.5 | (2,1,-1) |
| 36.61 | 2.4545 | 14.1 | (2,2,-2) |
| 36.76 | 2.4447 | 27.8 | (1,-1,1) |
| 41.25 | 2.1884 | 16.8 | (2,0,0) |
| 42.35 | 2.1343 | 31.2 | (1,0,1) |
| 45.31 | 2.0014 | 12.9 | (2,2,-1) |
| 50.06 | 1.8221 | 9.8 | (3,2,-2) |
| 50.18 | 1.8181 | 19.4 | (2,1,0) |
| 52.86 | 1.7321 | 19.5 | (3,1,-1) |
| 52.97 | 1.7287 | 9.7 | (0,0,2) |
| 56.22 | 1.6363 | 1.7 | (3,3,-3) |
| 56.43 | 1.6305 | 6.9 | (1,1,1) |
| 57.30 | 1.6078 | 6.6 | (2,-1,1) |
| 59.82 | 1.5462 | 5.8 | (1,-1,2) |
| 62.83 | 1.4790 | 11.4 | (3,3,-2) |
| 63.03 | 1.4747 | 22.6 | (2,0,1) |
| 63.70 | 1.4610 | 9.7 | (3,2,-1) |
| 63.80 | 1.4589 | 4.8 | (3,0,0) |
| 66.11 | 1.4133 | 9.7 | (2,2,0) |
| 69.07 | 1.3598 | 3.8 | (4,2,-2) |
Energy Properties
Formation Energy/atom
-0.09414
eV/atom
Energy/atom
-16.06210
eV/atom
Energy above Hull
0.0093
eV/atom
Uncorrected Energy
-16.0621
eV/atom
Volume/atom
29.34
ų
c/a Ratio
1.0000
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
KVRH
12.052
GPa
GVRH
5.181
GPa
Young's Modulus E
13.595
GPa
Poisson Ratio ν
0.312
Pugh Ratio K/G
2.326
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
2.034
Lame λ
8.598
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Na · 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
0.635
Family
Binary Alloy
Matrix Element
Na · 0.750
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
2.0340
Homogeneous Poisson ν
0.3120
Debye Temperature
124.9
K
Sound Velocity
1,294.7
m/s
Homogeneity
0.3120
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-977403
Reference Citation
The crystal structure and related material properties of Na3Tl were obtained from the Materials Project database (MP-ID: mp-977403, 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_Na3Tl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00423343
_cell_length_b 6.00423343
_cell_length_c 6.00423343
_cell_angle_alpha 131.94647535
_cell_angle_beta 131.94647535
_cell_angle_gamma 70.31357639
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3Tl
_chemical_formula_sum 'Na3 Tl1'
_cell_volume 117.35454253
_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
Na Na0 1 0.75000000 0.25000000 0.50000000 1.0
Na Na1 1 0.25000000 0.75000000 0.50000000 1.0
Na Na2 1 0.50000000 0.50000000 0.00000000 1.0
Tl Tl3 1 0.00000000 0.00000000 0.00000000 1.0
