MnTl3

Traditional Materials TRA

MP-ID: mp-975059 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

MnTl3

MP-ID

mp-975059

Elements

Sites

Density

10.4464

g/cm³

Volume

212.40

Å³

Cell a

6.7030

Cell b

6.7030

Cell c

5.4585

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
15.26	5.8050	3.1	(1,0,-1,0)
22.36	3.9766	17.1	(1,0,-1,1)
26.60	3.3515	6.3	(2,-1,-1,0)
30.81	2.9025	23.3	(2,0,-2,0)
32.82	2.7292	26.5	(0,0,0,2)
35.01	2.5627	100.0	(2,0,-2,1)
41.14	2.1941	2.4	(3,-1,-2,0)
42.73	2.1163	3.7	(2,-1,-1,2)
44.50	2.0358	3.5	(3,-1,-2,1)
45.63	1.9883	16.0	(2,0,-2,2)
46.96	1.9350	1.5	(3,0,-3,0)
52.72	1.7362	1.9	(1,0,-1,3)
53.59	1.7100	2.3	(3,-1,-2,2)
54.78	1.6758	18.5	(4,-2,-2,0)
58.47	1.5785	1.6	(3,0,-3,2)
59.90	1.5442	2.5	(4,-1,-3,1)
60.01	1.5416	21.4	(2,0,-2,3)
64.17	1.4513	2.9	(4,0,-4,0)
65.35	1.4281	21.9	(4,-2,-2,2)
66.69	1.4025	15.4	(4,0,-4,1)
66.79	1.4006	1.1	(3,-1,-2,3)
68.80	1.3646	3.2	(0,0,0,4)
73.15	1.2938	2.3	(5,-2,-3,1)
73.98	1.2814	3.8	(4,0,-4,2)

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Energy Properties

Formation Energy/atom

0.39021

eV/atom

Energy/atom

-43.16511

eV/atom

Energy above Hull

0.3902

eV/atom

Uncorrected Energy

-3.6723

eV/atom

Volume/atom

26.55

Å³

c/a Ratio

0.8143

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.2380

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.038790

μB/Å³

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

Score

0.521

Family

Binary Alloy

Matrix Element

Tl · 0.750

Related Tasks

Related computation task IDs (5)

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Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-975059

Reference Citation

The crystal structure and related material properties of MnTl3 were obtained from the Materials Project database (MP-ID: mp-975059, 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_MnTl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.70303200
_cell_length_b   6.70303200
_cell_length_c   5.45847500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000005
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnTl3
_chemical_formula_sum   'Mn2 Tl6'
_cell_volume   212.39512437
_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
  Mn  Mn0  1  0.33333300  0.66666700  0.75000000  1.0
  Mn  Mn1  1  0.66666700  0.33333300  0.25000000  1.0
  Tl  Tl2  1  0.17088500  0.34177000  0.25000000  1.0
  Tl  Tl3  1  0.65823000  0.82911500  0.25000000  1.0
  Tl  Tl4  1  0.17088500  0.82911500  0.25000000  1.0
  Tl  Tl5  1  0.82911500  0.65823000  0.75000000  1.0
  Tl  Tl6  1  0.34177000  0.17088500  0.75000000  1.0
  Tl  Tl7  1  0.82911500  0.17088500  0.75000000  1.0

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