Basic Information
Formula
Ta(TiBi)4
MP-ID
mp-3200889
Elements
3
Sites
9
Density
9.6616
g/cm³
Volume
207.68
ų
Cell a
7.7720
Å
Cell b
7.7720
Å
Cell c
7.7659
Å
α Angle
93.25
°
β Angle
93.05
°
γ Angle
152.91
°
Space Group
I4/m
Point Group
4/m
Crystal System
Tetragonal
Bravais Lattice
tI
Stability
Yes
Packing Fraction
-
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 |
|---|---|---|---|
| 11.71 | 7.5558 | 6.1 | (1,-1,0) |
| 11.72 | 7.5496 | 6.1 | (0,0,1) |
| 16.58 | 5.3454 | 1.3 | (1,-1,1) |
| 16.61 | 5.3357 | 1.3 | (1,-1,-1) |
| 23.55 | 3.7779 | 30.0 | (2,-2,0) |
| 23.57 | 3.7748 | 30.5 | (0,0,2) |
| 25.85 | 3.4464 | 48.9 | (0,1,-1) |
| 25.86 | 3.4457 | 24.3 | (1,0,-1) |
| 25.86 | 3.4457 | 24.3 | (0,1,0) |
| 26.36 | 3.3809 | 2.3 | (2,-2,1) |
| 26.37 | 3.3793 | 99.6 | (1,-1,2) |
| 26.40 | 3.3760 | 100.0 | (2,-2,-1) |
| 26.41 | 3.3744 | 2.3 | (1,-1,-2) |
| 30.87 | 2.8965 | 46.8 | (2,-1,0) |
| 30.87 | 2.8965 | 46.8 | (1,-2,1) |
| 30.88 | 2.8958 | 6.6 | (0,1,-2) |
| 30.88 | 2.8958 | 6.6 | (1,0,1) |
| 30.88 | 2.8953 | 6.7 | (2,-1,-1) |
| 30.88 | 2.8953 | 6.7 | (1,-2,0) |
| 30.89 | 2.8946 | 46.7 | (1,0,-2) |
| 30.89 | 2.8946 | 46.7 | (0,1,1) |
| 33.53 | 2.6727 | 8.6 | (2,-2,2) |
| 33.59 | 2.6679 | 8.3 | (2,-2,-2) |
| 35.24 | 2.5467 | 99.5 | (1,-2,2) |
Energy Properties
Formation Energy/atom
-0.19014
eV/atom
Energy/atom
-37.34036
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-37.3404
eV/atom
Volume/atom
23.08
ų
c/a Ratio
0.9992
Electronic Properties
Metallic
Non-metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3200889
Reference Citation
The crystal structure and related material properties of Ta(TiBi)4 were obtained from the Materials Project database (MP-ID: mp-3200889, 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_Ta(TiBi)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.77195936
_cell_length_b 7.77195782
_cell_length_c 7.76593758
_cell_angle_alpha 93.24535102
_cell_angle_beta 93.04914821
_cell_angle_gamma 152.90857288
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta(TiBi)4
_chemical_formula_sum 'Ta1 Ti4 Bi4'
_cell_volume 207.67628447
_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
Ta Ta0 1 0.00000000 0.00000000 0.00000000 1.0
Ti Ti1 1 0.61115674 0.68012357 0.29128031 1.0
Ti Ti2 1 0.38884326 0.31987643 0.70871969 1.0
Ti Ti3 1 0.31941687 0.61177598 0.93119185 1.0
Ti Ti4 1 0.68058313 0.38822402 0.06880815 1.0
Bi Bi5 1 0.71215515 0.93461778 0.64677093 1.0
Bi Bi6 1 0.28784485 0.06538222 0.35322907 1.0
Bi Bi7 1 0.06530669 0.71179355 0.77709823 1.0
Bi Bi8 1 0.93469331 0.28820645 0.22290177 1.0
