Ti8Bi9
Traditional Materials TRAMP-ID: mp-640045 · Space group: P4/nmm (#129)
Basic Information
Formula
Ti8Bi9
MP-ID
mp-640045
Elements
2
Sites
34
Density
9.5581
g/cm³
Volume
786.57
ų
Cell a
7.4306
Å
Cell b
10.2886
Å
Cell c
10.2886
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/nmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tP
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 |
|---|---|---|---|
| 11.91 | 7.4306 | 4.0 | (1,0,0) |
| 12.17 | 7.2751 | 1.0 | (0,1,1) |
| 17.24 | 5.1443 | 1.7 | (0,2,0) |
| 22.73 | 3.9119 | 4.7 | (1,2,1) |
| 23.95 | 3.7153 | 14.5 | (2,0,0) |
| 24.47 | 3.6376 | 5.3 | (0,2,2) |
| 25.49 | 3.4945 | 46.6 | (2,1,0) |
| 26.95 | 3.3088 | 7.0 | (2,1,1) |
| 27.30 | 3.2671 | 33.7 | (1,2,2) |
| 27.41 | 3.2535 | 37.8 | (0,3,1) |
| 28.67 | 3.1139 | 68.7 | (1,3,0) |
| 29.66 | 3.0119 | 7.2 | (2,2,0) |
| 29.98 | 2.9804 | 34.8 | (1,3,1) |
| 30.94 | 2.8906 | 33.5 | (2,2,1) |
| 33.64 | 2.6639 | 100.0 | (1,3,2) |
| 34.51 | 2.5992 | 51.7 | (2,2,2) |
| 34.88 | 2.5722 | 17.9 | (0,4,0) |
| 35.63 | 2.5200 | 38.6 | (2,3,0) |
| 36.98 | 2.4306 | 10.4 | (1,4,0) |
| 37.07 | 2.4251 | 12.0 | (0,3,3) |
| 37.34 | 2.4081 | 4.8 | (3,1,0) |
| 38.04 | 2.3655 | 48.5 | (1,4,1) |
| 38.39 | 2.3447 | 10.2 | (3,1,1) |
| 39.07 | 2.3054 | 2.6 | (1,3,3) |
Energy Properties
Formation Energy/atom
-0.21050
eV/atom
Energy/atom
-37.27065
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-37.2706
eV/atom
Volume/atom
23.13
ų
c/a Ratio
1.3846
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
3.6810
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.004680
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Bi · 0.529
Element Family
N/A
Solute Fraction
0.471
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.635
Family
Binary Alloy
Matrix Element
Bi · 0.529
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-640045
Reference Citation
The crystal structure and related material properties of Ti8Bi9 were obtained from the Materials Project database (MP-ID: mp-640045, 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_Ti8Bi9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.43062096
_cell_length_b 10.28859577
_cell_length_c 10.28859577
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti8Bi9
_chemical_formula_sum 'Ti16 Bi18'
_cell_volume 786.56988953
_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
Ti Ti0 1 0.42534037 0.75000000 0.75000000 1.0
Ti Ti1 1 0.84955639 0.75000000 0.10745774 1.0
Ti Ti2 1 0.08141908 0.25000000 0.25000000 1.0
Ti Ti3 1 0.15044461 0.89254226 0.25000000 1.0
Ti Ti4 1 0.15044461 0.60745774 0.25000000 1.0
Ti Ti5 1 0.15044361 0.25000000 0.89254226 1.0
Ti Ti6 1 0.91858092 0.75000000 0.75000000 1.0
Ti Ti7 1 0.84955639 0.75000000 0.39254226 1.0
Ti Ti8 1 0.15044361 0.25000000 0.60745774 1.0
Ti Ti9 1 -0.00000000 0.50000000 0.50000000 1.0
Ti Ti10 1 0.84955539 0.10745774 0.75000000 1.0
Ti Ti11 1 0.57465963 0.25000000 0.25000000 1.0
Ti Ti12 1 -0.00000000 0.00000000 0.00000000 1.0
Ti Ti13 1 0.84955539 0.39254226 0.75000000 1.0
Ti Ti14 1 -0.00000000 0.50000000 0.00000000 1.0
Ti Ti15 1 -0.00000000 0.00000000 0.50000000 1.0
Bi Bi16 1 0.65416864 0.91451239 0.91451239 1.0
Bi Bi17 1 0.19052208 0.98652571 0.75000000 1.0
Bi Bi18 1 0.50000000 0.75000000 0.25000000 1.0
Bi Bi19 1 0.34583136 0.41451239 0.41451239 1.0
Bi Bi20 1 0.80947792 0.25000000 0.48652571 1.0
Bi Bi21 1 0.65416864 0.58548761 0.91451239 1.0
Bi Bi22 1 0.80947792 0.01347429 0.25000000 1.0
Bi Bi23 1 0.19052208 0.75000000 0.98652571 1.0
Bi Bi24 1 0.19052208 0.51347429 0.75000000 1.0
Bi Bi25 1 0.19052208 0.75000000 0.51347429 1.0
Bi Bi26 1 0.65416864 0.58548761 0.58548761 1.0
Bi Bi27 1 0.80947792 0.25000000 0.01347429 1.0
Bi Bi28 1 0.50000000 0.25000000 0.75000000 1.0
Bi Bi29 1 0.80947792 0.48652571 0.25000000 1.0
Bi Bi30 1 0.34583136 0.08548761 0.41451239 1.0
Bi Bi31 1 0.34583136 0.08548761 0.08548761 1.0
Bi Bi32 1 0.65416864 0.91451239 0.58548761 1.0
Bi Bi33 1 0.34583136 0.41451239 0.08548761 1.0
