YTe3

Traditional Materials TRA

MP-ID: mp-945077 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

YTe3

MP-ID

mp-945077

Elements

Sites

Density

6.3161

g/cm³

Volume

248.03

Å³

Cell a

4.3372

Cell b

4.3384

Cell c

13.3587

α Angle

90.00

β Angle

99.34

γ Angle

90.00

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

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
6.71	13.1815	1.2	(0,0,1)
13.43	6.5907	5.4	(0,0,2)
20.21	4.3938	12.4	(0,0,3)
26.61	3.3496	2.6	(1,0,-3)
27.06	3.2954	33.4	(0,0,4)
28.92	3.0871	5.9	(0,1,3)
29.31	3.0467	7.5	(1,1,-1)
30.88	2.8960	100.0	(1,1,-2)
31.46	2.8437	8.7	(1,0,-4)
33.81	2.6513	31.9	(1,1,-3)
34.01	2.6363	1.8	(0,0,5)
34.17	2.6242	9.3	(0,1,4)
37.03	2.4275	7.4	(1,0,-5)
37.83	2.3783	14.8	(1,1,-4)
40.02	2.2530	4.2	(0,1,5)
41.09	2.1969	2.8	(0,0,6)
41.64	2.1692	20.4	(0,2,0)
41.65	2.1686	20.4	(2,0,-1)
42.68	2.1184	3.9	(1,1,-5)
43.12	2.0977	1.3	(1,0,-6)
46.70	1.9451	2.8	(0,2,3)
46.71	1.9447	2.8	(2,0,-4)
48.19	1.8885	19.6	(1,1,-6)
48.33	1.8831	4.1	(0,0,7)

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Energy Properties

Formation Energy/atom

-1.23897

eV/atom

Energy/atom

-5.22372

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.1971

eV/atom

Volume/atom

31.00

Å³

c/a Ratio

3.0800

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

Te · 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

0.721

Family

Binary Alloy

Matrix Element

Te · 0.750

Related Tasks

Related computation task IDs (5)

aaadncft aaadssta aaaelgnj aaaeubee aaafiwan

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-945077

Reference Citation

The crystal structure and related material properties of YTe3 were obtained from the Materials Project database (MP-ID: mp-945077, 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_YTe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.33723424
_cell_length_b   4.33836631
_cell_length_c   13.35867788
_cell_angle_alpha   90.00000000
_cell_angle_beta   99.34261116
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YTe3
_chemical_formula_sum   'Y2 Te6'
_cell_volume   248.02943319
_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
  Y  Y0  1  0.17162056  0.25000000  0.34324012  1.0
  Y  Y1  1  0.82837944  0.75000000  0.65675988  1.0
  Te  Te2  1  0.92437797  0.25000000  0.84875494  1.0
  Te  Te3  1  0.07562203  0.75000000  0.15124506  1.0
  Te  Te4  1  0.57562088  0.25000000  0.15124075  1.0
  Te  Te5  1  0.42437912  0.75000000  0.84875825  1.0
  Te  Te6  1  0.29318089  0.25000000  0.58636177  1.0
  Te  Te7  1  0.70681911  0.75000000  0.41363823  1.0

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