Li3Tc

Traditional Materials TRA

MP-ID: mp-977230 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Li3Tc

MP-ID

mp-977230

Elements

Sites

Density

3.3758

g/cm³

Volume

58.45

Å³

Cell a

4.9296

Cell b

4.9296

Cell c

4.9296

α Angle

135.28

β Angle

135.28

γ Angle

65.09

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

Packing Fraction

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
21.38	4.1555	40.9	(1,1,-1)
26.07	3.4184	100.0	(1,0,0)
33.80	2.6519	25.1	(0,0,1)
40.35	2.2355	45.0	(1,1,0)
40.48	2.2283	30.3	(2,1,-1)
43.56	2.0778	9.0	(2,2,-2)
48.55	1.8752	13.1	(1,-1,1)
53.62	1.7092	13.1	(2,0,0)
55.93	1.6441	23.0	(1,0,1)
56.24	1.6355	11.3	(2,2,-1)
60.97	1.5196	8.8	(3,2,-2)
65.00	1.4348	14.4	(2,1,0)
67.26	1.3921	9.6	(3,1,-1)
67.63	1.3852	1.6	(3,3,-3)
71.10	1.3260	4.0	(0,0,2)
75.22	1.2632	4.7	(1,1,1)
77.16	1.2362	4.3	(2,-1,1)
77.79	1.2278	6.2	(3,3,-2)
81.09	1.1860	3.8	(1,-1,2)
81.53	1.1806	7.5	(3,2,-1)
85.06	1.1404	9.9	(2,0,1)
85.15	1.1395	3.4	(3,0,0)
85.85	1.1319	3.3	(4,3,-3)
87.21	1.1177	4.7	(2,2,0)

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Energy Properties

Formation Energy/atom

0.62433

eV/atom

Energy/atom

-7.65687

eV/atom

Energy above Hull

0.6243

eV/atom

Uncorrected Energy

-3.3975

eV/atom

Volume/atom

14.61

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.1247

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.036350

μB/Å³

Elastic Properties

K_VRH

37.523

GPa

G_VRH

15.880

GPa

Young's Modulus E

41.750

GPa

Poisson Ratio ν

0.315

Pugh Ratio K/G

2.363

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

-1.522

Lame λ

26.936

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Li · 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

0.441

Family

Binary Alloy

Matrix Element

Li · 0.750

Related Tasks

Related computation task IDs (2)

aaacdptn aaadxxek

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-977230

Reference Citation

The crystal structure and related material properties of Li3Tc were obtained from the Materials Project database (MP-ID: mp-977230, 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_Li3Tc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.92960575
_cell_length_b   4.92960575
_cell_length_c   4.92960575
_cell_angle_alpha   135.28438413
_cell_angle_beta   135.28438413
_cell_angle_gamma   65.08865057
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Tc
_chemical_formula_sum   'Li3 Tc1'
_cell_volume   58.44783616
_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
  Li  Li0  1  0.75000000  0.25000000  0.50000000  1.0
  Li  Li1  1  0.25000000  0.75000000  0.50000000  1.0
  Li  Li2  1  0.50000000  0.50000000  0.00000000  1.0
  Tc  Tc3  1  0.00000000  0.00000000  0.00000000  1.0

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