Ti2In5
传统材料 TRAMP-ID: mp-637377 · Space group: P4/mbm (#127)
Basic Information
Formula
Ti2In5
MP-ID
mp-637377
Elements
2
Sites
14
Density
5.9320
g/cm³
Volume
375.01
ų
Cell a
10.9316
Å
Cell b
10.9316
Å
Cell c
3.1382
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/mbm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tP
Stability
No
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 |
|---|---|---|---|
| 11.45 | 7.7298 | 2.0 | (1,1,0) |
| 18.15 | 4.8888 | 6.7 | (2,1,0) |
| 23.01 | 3.8649 | 13.1 | (2,2,0) |
| 25.77 | 3.4569 | 58.6 | (3,1,0) |
| 28.44 | 3.1382 | 61.7 | (0,0,1) |
| 29.46 | 3.0319 | 41.5 | (3,2,0) |
| 32.77 | 2.7329 | 14.8 | (4,0,0) |
| 32.91 | 2.7215 | 13.7 | (2,0,1) |
| 33.81 | 2.6513 | 100.0 | (4,1,0) |
| 33.95 | 2.6409 | 42.9 | (2,1,1) |
| 34.82 | 2.5766 | 32.1 | (3,3,0) |
| 36.77 | 2.4444 | 23.6 | (4,2,0) |
| 36.90 | 2.4362 | 20.9 | (2,2,1) |
| 38.75 | 2.3235 | 74.6 | (3,1,1) |
| 41.41 | 2.1805 | 45.1 | (3,2,1) |
| 43.93 | 2.0609 | 17.5 | (4,0,1) |
| 44.75 | 2.0253 | 29.4 | (4,1,1) |
| 45.55 | 1.9914 | 6.4 | (3,3,1) |
| 47.02 | 1.9325 | 1.6 | (4,4,0) |
| 47.13 | 1.9284 | 18.5 | (4,2,1) |
| 48.56 | 1.8748 | 2.7 | (5,3,0) |
| 50.90 | 1.7939 | 1.1 | (5,0,1) |
| 51.63 | 1.7702 | 3.7 | (5,1,1) |
| 52.98 | 1.7284 | 8.7 | (6,2,0) |
Energy Properties
Formation Energy/atom
0.04096
eV/atom
Energy/atom
-4.18573
eV/atom
Energy above Hull
0.1206
eV/atom
Uncorrected Energy
-4.1857
eV/atom
Volume/atom
26.79
ų
c/a Ratio
0.2871
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
2.1359
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.005700
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
In · 0.714
Element Family
N/A
Solute Fraction
0.286
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.642
Family
Binary Alloy
Matrix Element
In · 0.714
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-637377
Reference Citation
The crystal structure and related material properties of Ti2In5 were obtained from the Materials Project database (MP-ID: mp-637377, 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_Ti2In5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.93157600
_cell_length_b 10.93157600
_cell_length_c 3.13817400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2In5
_chemical_formula_sum 'Ti4 In10'
_cell_volume 375.00976525
_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 0.18038900 0.31961100 0.50000000 1.0
Ti Ti1 1 0.81961100 0.68038900 0.50000000 1.0
Ti Ti2 1 0.31961100 0.81961100 0.50000000 1.0
Ti Ti3 1 0.68038900 0.18038900 0.50000000 1.0
In In4 1 0.20739700 0.06394100 0.00000000 1.0
In In5 1 0.06394100 0.79260300 0.00000000 1.0
In In6 1 0.70739700 0.43605900 0.00000000 1.0
In In7 1 0.56394100 0.70739700 0.00000000 1.0
In In8 1 0.00000000 0.50000000 0.00000000 1.0
In In9 1 0.29260300 0.56394100 0.00000000 1.0
In In10 1 0.79260300 0.93605900 0.00000000 1.0
In In11 1 0.43605900 0.29260300 0.00000000 1.0
In In12 1 0.93605900 0.20739700 0.00000000 1.0
In In13 1 0.50000000 0.00000000 0.00000000 1.0
