TiFeSe
Elasticity Data ELAMP-ID: mp-961660 · Space group: F-43m (#216)
Basic Information
Formula
TiFeSe
MP-ID
mp-961660
Elements
3
Sites
3
Density
6.8380
g/cm³
Volume
44.36
ų
Cell a
3.9735
Å
Cell b
3.9735
Å
Cell c
3.9735
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
F-43m
Point Group
-43m
Crystal System
Cubic
Bravais Lattice
cF
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 9)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 27.49 | 3.2443 | 36.6 | (1,1,1) |
| 31.85 | 2.8097 | 18.9 | (1,1,0) |
| 45.66 | 1.9867 | 100.0 | (2,1,1) |
| 54.13 | 1.6943 | 15.8 | (2,2,1) |
| 56.75 | 1.6222 | 4.7 | (2,2,2) |
| 66.56 | 1.4048 | 15.1 | (2,2,0) |
| 73.45 | 1.2892 | 6.2 | (3,1,1) |
| 75.69 | 1.2565 | 6.0 | (3,2,1) |
| 84.46 | 1.1470 | 30.7 | (2,-1,-1) |
Energy Properties
Formation Energy/atom
-0.74019
eV/atom
Energy/atom
-7.36067
eV/atom
Energy above Hull
0.1960
eV/atom
Uncorrected Energy
-7.2033
eV/atom
Volume/atom
14.79
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Non-metal
Band Gap
0.861
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0002
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
157.629
GPa
GVRH
76.634
GPa
Young's Modulus E
197.841
GPa
Poisson Ratio ν
0.291
Pugh Ratio K/G
2.057
Vickers Hardness Est.
7.888
GPa
Ductility
Brittle
Anisotropy
0.015
Lame λ
106.540
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ti · 0.333
Element Family
3d-TM
Solute Fraction
0.667
Interstitial Fraction
0.000
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.0150
Homogeneous Poisson ν
0.2910
Debye Temperature
547.0
K
Sound Velocity
3,735.0
m/s
Homogeneity
0.2910
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-961660
Reference Citation
The crystal structure and related material properties of TiFeSe were obtained from the Materials Project database (MP-ID: mp-961660, 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_TiFeSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97345928
_cell_length_b 3.97345928
_cell_length_c 3.97345928
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiFeSe
_chemical_formula_sum 'Ti1 Fe1 Se1'
_cell_volume 44.35997590
_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 0.50000000 0.50000000 0.50000000 1.0
Fe Fe1 1 0.75000000 0.75000000 0.75000000 1.0
Se Se2 1 0.00000000 0.00000000 0.00000000 1.0
