ThGeO4

Elasticity Data ELA

MP-ID: mp-9756 · Space group: I4_1/a (#88)

Materials Project API

Basic Information

Formula

ThGeO4

MP-ID

mp-9756

Elements

Sites

Density

8.0438

g/cm³

Volume

152.22

Å³

Cell a

5.1392

Cell b

5.1392

Cell c

6.8133

α Angle

112.16

β Angle

112.16

γ Angle

90.00

Space Group

I4_1/a

Point Group

4/m

Crystal System

Tetragonal

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
18.91	4.6938	40.0	(1,0,-1)
29.02	3.0773	11.4	(1,0,-2)
29.05	3.0739	33.3	(1,-1,1)
29.05	3.0739	100.0	(1,-1,-1)
31.03	2.8816	23.3	(0,0,2)
34.92	2.5696	15.1	(2,0,-1)
34.92	2.5696	15.1	(0,2,-1)
39.93	2.2579	1.1	(1,-1,2)
40.00	2.2540	7.3	(2,-1,0)
40.00	2.2540	9.4	(1,-2,0)
43.00	2.1034	2.0	(0,1,-3)
43.00	2.1034	6.0	(1,0,-3)
46.02	1.9724	1.1	(2,-1,1)
46.02	1.9724	10.4	(2,-1,-2)
46.02	1.9724	1.1	(1,2,0)
47.40	1.9179	29.5	(2,0,-3)
47.40	1.9179	9.8	(0,2,1)
50.21	1.8170	8.4	(2,-2,0)
50.21	1.8170	8.4	(2,2,-2)
53.99	1.6984	6.1	(1,-1,3)
53.99	1.6984	18.4	(1,1,-4)
54.13	1.6945	1.7	(3,0,-2)
54.13	1.6945	1.7	(0,3,-2)
56.54	1.6276	2.0	(2,-1,2)

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Energy Properties

Formation Energy/atom

-3.23339

eV/atom

Energy/atom

-8.53818

eV/atom

Energy above Hull

0.0288

eV/atom

Uncorrected Energy

-8.0802

eV/atom

Volume/atom

12.68

Å³

c/a Ratio

1.3258

Electronic Properties

Metallic

Non-metal

Band Gap

3.966

Direct Gap

Yes

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

K_VRH

172.653

GPa

G_VRH

65.809

GPa

Young's Modulus E

175.171

GPa

Poisson Ratio ν

0.331

Pugh Ratio K/G

2.624

Vickers Hardness Est.

4.493

GPa

Ductility

Brittle

Anisotropy

0.368

Lame λ

128.780

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

0.3680

Homogeneous Poisson ν

0.3310

Debye Temperature

703.6

Sound Velocity

3,207.7

m/s

Homogeneity

0.3310

Related Tasks

Related computation task IDs (6)

aaadjkiu aaadmxgm aaadrlyv aaaegizo aaaetwyx aaafinqd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9756

Reference Citation

The crystal structure and related material properties of ThGeO4 were obtained from the Materials Project database (MP-ID: mp-9756, 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_ThGeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13922484
_cell_length_b   5.13922400
_cell_length_c   6.81330995
_cell_angle_alpha   112.15700946
_cell_angle_beta   112.15700526
_cell_angle_gamma   90.00001234
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ThGeO4
_chemical_formula_sum   'Th2 Ge2 O8'
_cell_volume   152.21755841
_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
  Th  Th0  1  0.37500000  0.12500000  0.75000000  1.0
  Th  Th1  1  0.62500000  0.87500000  0.25000000  1.0
  Ge  Ge2  1  0.87500000  0.62500000  0.75000000  1.0
  Ge  Ge3  1  0.12500000  0.37500000  0.25000000  1.0
  O  O4  1  0.94592765  0.29114100  0.59214057  1.0
  O  O5  1  0.30099857  0.44592765  0.09214057  1.0
  O  O6  1  0.79114100  0.14621292  0.09214057  1.0
  O  O7  1  0.64621292  0.80099857  0.59214057  1.0
  O  O8  1  0.35378708  0.19900143  0.40785943  1.0
  O  O9  1  0.20885900  0.85378708  0.90785943  1.0
  O  O10  1  0.69900143  0.55407235  0.90785943  1.0
  O  O11  1  0.05407235  0.70885900  0.40785943  1.0

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