Basic Information
Formula
TiFeAs
MP-ID
mp-1095148
Elements
3
Sites
9
Density
7.1611
g/cm³
Volume
124.27
ų
Cell a
6.4404
Å
Cell b
6.4405
Å
Cell c
3.4593
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-62m
Point Group
-6m2
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
Yes
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 15.89 | 5.5777 | 3.2 | (0,1,-1,0) |
| 15.89 | 5.5776 | 3.3 | (1,0,-1,0) |
| 15.89 | 5.5776 | 3.2 | (1,-1,0,0) |
| 25.75 | 3.4593 | 26.0 | (0,0,0,1) |
| 27.70 | 3.2203 | 20.7 | (1,1,-2,0) |
| 27.70 | 3.2202 | 20.8 | (1,-2,1,0) |
| 27.70 | 3.2202 | 20.7 | (2,-1,-1,0) |
| 30.41 | 2.9398 | 12.7 | (0,1,-1,1) |
| 30.41 | 2.9398 | 12.7 | (1,0,-1,1) |
| 30.41 | 2.9398 | 12.7 | (1,-1,0,1) |
| 38.18 | 2.3571 | 77.4 | (1,1,-2,1) |
| 38.18 | 2.3570 | 77.3 | (1,-2,1,1) |
| 38.18 | 2.3570 | 77.3 | (2,-1,-1,1) |
| 41.60 | 2.1711 | 100.0 | (0,2,-2,1) |
| 41.60 | 2.1711 | 99.9 | (2,0,-2,1) |
| 41.60 | 2.1711 | 100.0 | (2,-2,0,1) |
| 42.90 | 2.1082 | 18.1 | (1,2,-3,0) |
| 42.90 | 2.1082 | 18.1 | (1,-3,2,0) |
| 42.90 | 2.1081 | 18.1 | (2,1,-3,0) |
| 42.90 | 2.1081 | 18.1 | (2,-3,1,0) |
| 42.90 | 2.1081 | 18.1 | (3,-1,-2,0) |
| 42.90 | 2.1081 | 18.1 | (3,-2,-1,0) |
| 48.99 | 1.8592 | 47.6 | (0,3,-3,0) |
| 48.99 | 1.8592 | 47.6 | (3,0,-3,0) |
Energy Properties
Formation Energy/atom
-0.66940
eV/atom
Energy/atom
-7.68128
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-14.6631
eV/atom
Volume/atom
13.81
ų
c/a Ratio
0.5371
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
4.4126
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.035510
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ti · 0.333
Element Family
N/A
Solute Fraction
0.667
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.515
Family
Ti-rich Multi-Component
Matrix Element
Ti · 0.333
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1095148
Reference Citation
The crystal structure and related material properties of TiFeAs were obtained from the Materials Project database (MP-ID: mp-1095148, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_TiFeAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.44043836
_cell_length_b 6.44048743
_cell_length_c 3.45930500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99962519
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiFeAs
_chemical_formula_sum 'Ti3 Fe3 As3'
_cell_volume 124.26685046
_cell_formula_units_Z 3
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 -0.00001907 0.40679658 0.50000000 1.0
Ti Ti1 1 0.59331342 0.59327616 0.50000000 1.0
Ti Ti2 1 0.40668876 0.99994300 0.50000000 1.0
Fe Fe3 1 -0.00001262 0.74325283 -0.00000000 1.0
Fe Fe4 1 0.25677104 0.25676135 -0.00000000 1.0
Fe Fe5 1 0.74323227 0.99997882 -0.00000000 1.0
As As6 1 0.33334470 0.66669967 -0.00000000 1.0
As As7 1 0.66667575 0.33332205 -0.00000000 1.0
As As8 1 0.00000675 -0.00002947 0.50000000 1.0
