TiFe2Ge

Elasticity Data ELA

MP-ID: mp-866375 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

TiFe2Ge

MP-ID

mp-866375

Elements

Sites

Density

8.1712

g/cm³

Volume

47.19

Å³

Cell a

4.0562

Cell b

4.0562

Cell c

4.0563

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

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
26.92	3.3120	5.2	(1,1,1)
26.92	3.3118	5.2	(0,1,0)
26.92	3.3118	5.2	(0,0,1)
26.92	3.3118	5.2	(1,0,0)
44.68	2.0281	100.0	(1,1,2)
44.68	2.0281	100.0	(2,1,1)
44.68	2.0281	100.0	(1,2,1)
44.68	2.0280	100.0	(1,-1,0)
44.68	2.0280	100.0	(0,1,-1)
44.68	2.0280	100.0	(1,0,-1)
65.04	1.4341	30.1	(2,0,2)
65.04	1.4341	30.1	(0,2,2)
65.04	1.4340	30.1	(2,2,0)
82.35	1.1710	14.8	(3,2,3)
82.35	1.1710	14.8	(2,3,3)
82.35	1.1709	14.8	(3,3,2)
82.36	1.1709	14.8	(1,0,3)
82.36	1.1709	14.8	(3,0,1)
82.36	1.1709	14.8	(0,3,1)
82.36	1.1709	14.8	(0,1,3)
82.36	1.1709	14.8	(1,-2,1)
82.36	1.1709	14.8	(1,3,0)
82.36	1.1709	14.8	(3,1,0)
82.36	1.1709	14.8	(2,-1,-1)

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Energy Properties

Formation Energy/atom

-0.47964

eV/atom

Energy/atom

-7.84428

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.2008

eV/atom

Volume/atom

11.80

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

0.163

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

K_VRH

210.464

GPa

G_VRH

127.259

GPa

Young's Modulus E

317.736

GPa

Poisson Ratio ν

0.248

Pugh Ratio K/G

1.654

Vickers Hardness Est.

15.908

GPa

Ductility

Ductile

Anisotropy

0.000

Lame λ

125.625

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Fe · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0000

Homogeneous Poisson ν

0.2480

Debye Temperature

572.7

Sound Velocity

4,380.4

m/s

Homogeneity

0.2480

Related Tasks

Related computation task IDs (5)

aaachzxx aaadurbq aaaeijsx aaaetrpd aaafiufy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-866375

Reference Citation

The crystal structure and related material properties of TiFe2Ge were obtained from the Materials Project database (MP-ID: mp-866375, 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_TiFe2Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.05622106
_cell_length_b   4.05618749
_cell_length_c   4.05625340
_cell_angle_alpha   59.99703153
_cell_angle_beta   59.99599367
_cell_angle_gamma   59.99763989
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiFe2Ge
_chemical_formula_sum   'Ti1 Fe2 Ge1'
_cell_volume   47.18664243
_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  0.75000268  0.74999615  0.74999408  1.0
  Fe  Fe1  1  0.99998875  -0.00000335  0.99999274  1.0
  Fe  Fe2  1  0.50000748  0.50001154  0.50001334  1.0
  Ge  Ge3  1  0.25000209  0.24999666  0.25000084  1.0

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