NaTl

Traditional Materials TRA

MP-ID: mp-1079298 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

NaTl

MP-ID

mp-1079298

Elements

Sites

Density

6.3995

g/cm³

Volume

235.99

Å³

Cell a

5.1628

Cell b

5.1628

Cell c

10.2234

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

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
17.35	5.1117	100.0	(0,0,0,2)
19.86	4.4711	8.9	(1,0,-1,0)
21.69	4.0965	60.3	(1,0,-1,1)
26.49	3.3654	20.8	(1,0,-1,2)
33.05	2.7103	42.5	(1,0,-1,3)
34.75	2.5814	80.6	(2,-1,-1,0)
35.11	2.5558	18.8	(0,0,0,4)
39.09	2.3043	27.0	(1,1,-2,2)
39.09	2.3043	53.9	(2,-1,-1,2)
40.34	2.2356	1.5	(2,0,-2,0)
40.66	2.2189	6.2	(1,0,-1,4)
41.34	2.1840	11.7	(2,0,-2,1)
44.22	2.0483	3.5	(2,0,-2,2)
44.22	2.0483	1.8	(2,-2,0,2)
48.71	1.8692	14.3	(2,0,-2,3)
48.99	1.8595	6.7	(1,0,-1,5)
50.23	1.8162	41.8	(2,-1,-1,4)
53.80	1.7039	7.8	(0,0,0,6)
54.28	1.6899	1.3	(3,-1,-2,0)
54.54	1.6827	2.7	(2,0,-2,4)
55.08	1.6673	10.4	(3,-1,-2,1)
57.43	1.6045	4.9	(3,-1,-2,2)
57.92	1.5922	1.1	(1,0,-1,6)
61.22	1.5140	14.4	(3,-1,-2,3)

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Energy Properties

Formation Energy/atom

-0.11245

eV/atom

Energy/atom

-28.48419

eV/atom

Energy above Hull

0.0537

eV/atom

Uncorrected Energy

-28.4842

eV/atom

Volume/atom

29.50

Å³

c/a Ratio

1.9802

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Na · 0.500

Element Family

N/A

Solute Fraction

0.500

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.508

Family

Binary Alloy

Matrix Element

Na · 0.500

Related Tasks

Related computation task IDs (5)

aaadmxrk aaadspvx aaaekrop aaaerjzo aaafiwaw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079298

Reference Citation

The crystal structure and related material properties of NaTl were obtained from the Materials Project database (MP-ID: mp-1079298, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_NaTl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16283041
_cell_length_b   5.16283041
_cell_length_c   10.22337981
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999880
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTl
_chemical_formula_sum   'Na4 Tl4'
_cell_volume   235.99393990
_cell_formula_units_Z   4
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  0.33333300  0.66666700  0.42165334  1.0
  Na  Na1  1  0.66666700  0.33333300  0.57834666  1.0
  Na  Na2  1  0.66666700  0.33333300  0.92165334  1.0
  Na  Na3  1  0.33333300  0.66666700  0.07834666  1.0
  Tl  Tl4  1  -0.00000000  -0.00000000  0.25000000  1.0
  Tl  Tl5  1  -0.00000000  -0.00000000  0.75000000  1.0
  Tl  Tl6  1  0.33333300  0.66666700  0.75000000  1.0
  Tl  Tl7  1  0.66666700  0.33333300  0.25000000  1.0

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