ScTe

Traditional Materials TRA

MP-ID: mp-1079832 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

ScTe

MP-ID

mp-1079832

Elements

Sites

Density

5.6138

g/cm³

Volume

204.17

Å³

Cell a

4.1424

Cell b

4.1424

Cell c

13.7389

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
25.66	3.4711	10.7	(1,0,-1,1)
25.67	3.4710	5.3	(1,-1,0,1)
25.94	3.4347	22.7	(0,0,0,4)
28.06	3.1799	100.0	(1,0,-1,2)
28.06	3.1799	50.0	(1,-1,0,2)
31.68	2.8241	62.0	(1,0,-1,3)
31.68	2.8241	31.0	(1,-1,0,3)
36.21	2.4810	17.1	(1,0,-1,4)
36.21	2.4809	8.6	(1,-1,0,4)
41.39	2.1814	23.6	(1,0,-1,5)
41.39	2.1814	11.8	(1,-1,0,5)
43.70	2.0712	25.1	(1,1,-2,0)
43.70	2.0712	50.2	(2,-1,-1,0)
47.08	1.9302	27.4	(1,0,-1,6)
47.08	1.9301	13.7	(1,-1,0,6)
51.37	1.7786	1.8	(2,0,-2,1)
51.52	1.7737	7.3	(1,1,-2,4)
51.53	1.7737	14.7	(2,-1,-1,4)
52.74	1.7355	17.1	(2,0,-2,2)
52.75	1.7355	8.5	(2,-2,0,2)
53.35	1.7174	13.4	(0,0,0,8)
54.98	1.6702	12.2	(2,0,-2,3)
54.98	1.6701	6.1	(2,-2,0,3)
58.01	1.5900	4.1	(2,0,-2,4)

Get direct link

Energy Properties

Formation Energy/atom

-1.37448

eV/atom

Energy/atom

-6.11237

eV/atom

Energy above Hull

0.0141

eV/atom

Uncorrected Energy

-19.7212

eV/atom

Volume/atom

25.52

Å³

c/a Ratio

3.3167

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

Sc · 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

0.535

Family

Binary Alloy

Matrix Element

Sc · 0.500

Related Tasks

Related computation task IDs (5)

aaadndpc aaadrebd aaaemsds aaaeubuy aaafiwbt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079832

Reference Citation

The crystal structure and related material properties of ScTe were obtained from the Materials Project database (MP-ID: mp-1079832, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_ScTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.14234895
_cell_length_b   4.14234895
_cell_length_c   13.73890702
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99812158
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTe
_chemical_formula_sum   'Sc4 Te4'
_cell_volume   204.16645965
_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  0.66665673  0.33334327  0.11908924  1.0
  Sc  Sc1  1  0.33334327  0.66665673  0.88091076  1.0
  Sc  Sc2  1  0.33334327  0.66665673  0.61908924  1.0
  Sc  Sc3  1  0.66665673  0.33334327  0.38091076  1.0
  Te  Te4  1  0.66670931  0.33329069  0.75000000  1.0
  Te  Te5  1  0.33329069  0.66670931  0.25000000  1.0
  Te  Te6  1  0.00000000  -0.00000000  0.50000000  1.0
  Te  Te7  1  0.00000000  -0.00000000  0.00000000  1.0

Get direct link