Ti3TeO8

Elasticity Data ELA

MP-ID: mp-774922 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Ti3TeO8

MP-ID

mp-774922

Elements

Sites

Density

3.0660

g/cm³

Volume

216.20

Å³

Cell a

5.4993

Cell b

5.5008

Cell c

7.3427

α Angle

85.63

β Angle

85.97

γ Angle

77.88

Space Group

Point Group

Crystal System

Triclinic

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
12.11	7.3100	35.6	(0,0,1)
16.51	5.3684	12.9	(1,0,0)
16.52	5.3675	22.7	(0,1,0)
19.89	4.4629	62.8	(0,1,1)
19.97	4.4465	30.5	(1,0,1)
20.86	4.2588	10.6	(1,1,0)
21.07	4.2165	73.1	(1,0,-1)
21.14	4.2018	100.0	(0,1,-1)
23.16	3.8405	30.1	(1,1,1)
24.35	3.6550	6.1	(0,0,2)
25.17	3.5378	9.5	(1,1,-1)
25.77	3.4569	11.1	(1,-1,0)
28.51	3.1309	28.1	(1,-1,-1)
28.62	3.1193	20.5	(1,-1,1)
28.67	3.1139	4.3	(0,1,2)
28.77	3.1026	26.8	(1,0,2)
30.34	2.9460	29.6	(1,0,-2)
30.44	2.9361	3.8	(0,1,-2)
30.70	2.9125	19.9	(1,1,2)
33.38	2.6842	3.8	(2,0,0)
33.39	2.6838	15.1	(0,2,0)
33.79	2.6529	8.6	(1,1,-2)
34.14	2.6265	22.8	(2,1,0)
34.14	2.6262	6.8	(1,2,0)

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Energy Properties

Formation Energy/atom

-2.92666

eV/atom

Energy/atom

-8.46112

eV/atom

Energy above Hull

0.0781

eV/atom

Uncorrected Energy

-8.0031

eV/atom

Volume/atom

18.02

Å³

c/a Ratio

1.3352

Electronic Properties

Metallic

Non-metal

Band Gap

3.157

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0015

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

K_VRH

6.146

GPa

G_VRH

13.893

GPa

Young's Modulus E

23.769

GPa

Poisson Ratio ν

-0.145

Pugh Ratio K/G

0.442

Vickers Hardness Est.

21.209

GPa

Ductility

Ductile

Anisotropy

1.612

Lame λ

-3.116

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.000

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.6120

Homogeneous Poisson ν

-0.1450

Debye Temperature

364.9

Sound Velocity

2,285.9

m/s

Homogeneity

-0.1450

Related Tasks

Related computation task IDs (4)

aaabtdhz aaaclsoo aaadvcxw aaaealgj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-774922

Reference Citation

The crystal structure and related material properties of Ti3TeO8 were obtained from the Materials Project database (MP-ID: mp-774922, 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_Ti3TeO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.49925000
_cell_length_b   5.50075156
_cell_length_c   7.34273280
_cell_angle_alpha   85.62590334
_cell_angle_beta   85.97377319
_cell_angle_gamma   77.88372903
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3TeO8
_chemical_formula_sum   'Ti3 Te1 O8'
_cell_volume   216.20223953
_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
  Ti  Ti0  1  0.88679100  0.99270100  0.88758600  1.0
  Ti  Ti1  1  0.60648200  0.50586200  0.36807700  1.0
  Ti  Ti2  1  0.40684000  0.01705600  0.61843200  1.0
  Te  Te3  1  0.16883100  0.40563000  0.11658600  1.0
  O  O4  1  0.00466600  0.65281900  0.94221600  1.0
  O  O5  1  0.94915400  0.51280100  0.32082900  1.0
  O  O6  1  0.56170600  0.07170000  0.81873100  1.0
  O  O7  1  0.49595000  0.21227700  0.41890400  1.0
  O  O8  1  0.51265200  0.69335800  0.56595900  1.0
  O  O9  1  0.41463200  0.63412200  0.18380600  1.0
  O  O10  1  0.07431100  0.07773800  0.68754900  1.0
  O  O11  1  0.91798500  0.17553600  0.07132600  1.0

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