TiGeO3

Elasticity Data ELA

MP-ID: mp-780260 · Space group: R-3 (#148)

Materials Project API

Basic Information

Formula

TiGeO3

MP-ID

mp-780260

Elements

Sites

Density

3.9330

g/cm³

Volume

142.29

Å³

Cell a

7.0819

Cell b

7.0819

Cell c

7.0819

α Angle

41.73

β Angle

41.73

γ Angle

41.73

Space Group

R-3

Point Group

-3

Crystal System

Trigonal

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
13.72	6.4552	59.1	(1,1,1)
20.84	4.2620	32.0	(1,0,0)
27.50	3.2436	98.3	(2,1,1)
27.50	3.2436	49.1	(1,1,2)
27.64	3.2276	4.0	(2,2,2)
30.85	2.8983	100.0	(2,2,1)
35.59	2.5225	77.3	(1,0,-1)
38.31	2.3495	5.9	(2,0,1)
38.31	2.3495	11.7	(2,1,0)
38.52	2.3374	6.5	(3,2,2)
41.60	2.1708	7.5	(1,1,-1)
41.99	2.1517	8.5	(3,3,3)
42.70	2.1174	4.9	(3,3,2)
45.56	1.9912	35.0	(2,2,0)
45.65	1.9875	3.2	(3,1,2)
45.65	1.9875	6.5	(3,2,1)
47.80	1.9028	19.5	(3,1,1)
47.80	1.9028	9.8	(1,1,3)
51.63	1.7704	4.1	(4,3,3)
53.44	1.7145	1.9	(3,1,3)
55.88	1.6454	3.8	(2,0,-1)
55.88	1.6454	1.9	(1,0,-2)
56.19	1.6371	79.3	(4,3,2)
56.34	1.6329	1.5	(4,4,3)

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Energy Properties

Formation Energy/atom

-2.68306

eV/atom

Energy/atom

-8.15554

eV/atom

Energy above Hull

0.0688

eV/atom

Uncorrected Energy

-7.7433

eV/atom

Volume/atom

14.23

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

1.125

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

K_VRH

27.439

GPa

G_VRH

16.375

GPa

Young's Modulus E

40.974

GPa

Poisson Ratio ν

0.251

Pugh Ratio K/G

1.676

Vickers Hardness Est.

2.611

GPa

Ductility

Ductile

Anisotropy

40.865

Lame λ

16.522

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

40.8650

Homogeneous Poisson ν

0.2510

Debye Temperature

311.2

Sound Velocity

2,265.6

m/s

Homogeneity

0.2510

Related Tasks

Related computation task IDs (5)

aaabwyno aaadbxec aaadvtoc aaaephqg aaafbfnb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-780260

Reference Citation

The crystal structure and related material properties of TiGeO3 were obtained from the Materials Project database (MP-ID: mp-780260, 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_TiGeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.08193491
_cell_length_b   7.08193491
_cell_length_c   7.08193459
_cell_angle_alpha   41.73268927
_cell_angle_beta   41.73268927
_cell_angle_gamma   41.73269531
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiGeO3
_chemical_formula_sum   'Ti2 Ge2 O6'
_cell_volume   142.28736606
_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
  Ti  Ti0  1  0.83747000  0.83747000  0.83747000  1.0
  Ti  Ti1  1  0.16253000  0.16253000  0.16253000  1.0
  Ge  Ge2  1  0.60641600  0.60641600  0.60641600  1.0
  Ge  Ge3  1  0.39358400  0.39358400  0.39358400  1.0
  O  O4  1  0.55608600  0.89831000  0.21270900  1.0
  O  O5  1  0.21270900  0.55608600  0.89831000  1.0
  O  O6  1  0.89831000  0.21270900  0.55608600  1.0
  O  O7  1  0.10169000  0.78729100  0.44391400  1.0
  O  O8  1  0.78729100  0.44391400  0.10169000  1.0
  O  O9  1  0.44391400  0.10169000  0.78729100  1.0

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