ScTc2

Traditional Materials TRA

MP-ID: mp-1101860 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

ScTc2

MP-ID

mp-1101860

Elements

Sites

Density

7.8068

g/cm³

Volume

205.01

Å³

Cell a

5.2359

Cell b

5.2359

Cell c

8.6350

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

Yes

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
19.58	4.5344	41.7	(1,0,-1,0)
20.57	4.3175	26.3	(0,0,0,2)
22.14	4.0146	19.3	(1,-1,0,1)
22.14	4.0146	9.6	(1,0,-1,1)
28.55	3.1268	3.3	(1,0,-1,2)
34.25	2.6179	9.4	(2,-1,-1,0)
36.99	2.4301	50.3	(1,0,-1,3)
39.76	2.2672	2.2	(0,2,-2,0)
39.76	2.2672	4.4	(2,0,-2,0)
40.29	2.2386	100.0	(2,-1,-1,2)
41.17	2.1929	76.0	(2,-2,0,1)
41.17	2.1929	38.0	(2,0,-2,1)
41.85	2.1588	35.1	(0,0,0,4)
45.17	2.0073	33.5	(2,-2,0,2)
45.17	2.0073	16.7	(2,0,-2,2)
46.60	1.9491	18.3	(1,0,-1,4)
51.30	1.7810	17.4	(2,-2,0,3)
51.30	1.7810	8.7	(2,0,-2,3)
53.46	1.7138	10.7	(3,-1,-2,0)
54.59	1.6811	2.4	(3,-1,-2,1)
59.09	1.5634	1.1	(2,0,-2,4)
61.33	1.5115	1.4	(3,0,-3,0)
63.14	1.4726	14.6	(3,-1,-2,3)
64.78	1.4392	3.9	(0,0,0,6)

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Energy Properties

Formation Energy/atom

-0.30503

eV/atom

Energy/atom

-9.32295

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-9.3229

eV/atom

Volume/atom

17.08

Å³

c/a Ratio

1.6492

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

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

Tc · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.703

Family

Binary Alloy

Matrix Element

Tc · 0.667

Related Tasks

Related computation task IDs (2)

aaaezori aaaezpqo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1101860

Reference Citation

The crystal structure and related material properties of ScTc2 were obtained from the Materials Project database (MP-ID: mp-1101860, 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_ScTc2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.23587272
_cell_length_b   5.23587322
_cell_length_c   8.63502500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999968
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTc2
_chemical_formula_sum   'Sc4 Tc8'
_cell_volume   205.00876808
_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
  Sc  Sc0  1  0.66666700  0.33333400  0.56229600  1.0
  Sc  Sc1  1  0.33333300  0.66666600  0.43770400  1.0
  Sc  Sc2  1  0.33333300  0.66666600  0.06229600  1.0
  Sc  Sc3  1  0.66666700  0.33333400  0.93770400  1.0
  Tc  Tc4  1  0.00000000  0.00000000  0.50000000  1.0
  Tc  Tc5  1  0.00000000  0.00000000  0.00000000  1.0
  Tc  Tc6  1  0.17199700  0.34399400  0.75000000  1.0
  Tc  Tc7  1  0.17199700  0.82800400  0.75000000  1.0
  Tc  Tc8  1  0.65600700  0.82800400  0.75000000  1.0
  Tc  Tc9  1  0.82800300  0.65600600  0.25000000  1.0
  Tc  Tc10  1  0.82800300  0.17199600  0.25000000  1.0
  Tc  Tc11  1  0.34399300  0.17199600  0.25000000  1.0

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