Basic Information
Formula
Tb3IrI3
MP-ID
mp-3295426
Elements
3
Sites
14
Density
7.5093
g/cm³
Volume
464.24
ų
Cell a
4.2880
Å
Cell b
8.8180
Å
Cell c
12.3039
Å
α Angle
86.28
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P2_1/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mP
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 |
|---|---|---|---|
| 7.20 | 12.2780 | 100.0 | (0,0,1) |
| 10.05 | 8.7994 | 81.3 | (0,1,0) |
| 11.99 | 7.3825 | 18.2 | (0,1,1) |
| 18.15 | 4.8883 | 1.1 | (0,1,-2) |
| 23.37 | 3.8065 | 1.5 | (0,1,3) |
| 24.00 | 3.7079 | 5.9 | (1,1,1) |
| 24.11 | 3.6912 | 2.5 | (0,2,2) |
| 25.34 | 3.5154 | 3.6 | (1,0,2) |
| 25.66 | 3.4712 | 4.9 | (0,2,-2) |
| 26.96 | 3.3071 | 1.7 | (1,1,2) |
| 27.67 | 3.2235 | 6.4 | (1,1,-2) |
| 28.81 | 3.0985 | 2.6 | (0,2,3) |
| 29.08 | 3.0708 | 95.0 | (1,2,0) |
| 29.09 | 3.0695 | 50.9 | (0,0,4) |
| 29.67 | 3.0113 | 15.8 | (1,2,1) |
| 30.19 | 2.9606 | 7.6 | (1,0,3) |
| 30.21 | 2.9585 | 2.9 | (0,1,4) |
| 30.32 | 2.9478 | 22.2 | (1,2,-1) |
| 30.79 | 2.9042 | 1.5 | (0,2,-3) |
| 31.48 | 2.8415 | 13.6 | (0,1,-4) |
| 31.99 | 2.7975 | 16.6 | (1,2,2) |
| 32.98 | 2.7160 | 4.3 | (0,3,2) |
| 33.21 | 2.6980 | 6.1 | (1,2,-2) |
| 34.53 | 2.5977 | 3.5 | (0,2,4) |
Energy Properties
Formation Energy/atom
-1.36015
eV/atom
Energy/atom
-32.74796
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-32.7480
eV/atom
Volume/atom
33.16
ų
c/a Ratio
2.8694
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0876
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000190
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Tb · 0.429
Element Family
N/A
Solute Fraction
0.571
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.435
Family
Tb-rich Multi-Component
Matrix Element
Tb · 0.429
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3295426
Reference Citation
The crystal structure and related material properties of Tb3IrI3 were obtained from the Materials Project database (MP-ID: mp-3295426, 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_Tb3IrI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28796682
_cell_length_b 8.81796314
_cell_length_c 12.30387181
_cell_angle_alpha 86.28255284
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb3IrI3
_chemical_formula_sum 'Tb6 Ir2 I6'
_cell_volume 464.24447138
_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
Tb Tb0 1 0.75000000 0.14059456 0.12813788 1.0
Tb Tb1 1 0.25000000 0.85940544 0.87186212 1.0
Tb Tb2 1 0.75000000 0.09719762 0.68377813 1.0
Tb Tb3 1 0.25000000 0.90280238 0.31622187 1.0
Tb Tb4 1 0.25000000 0.25174708 0.90041294 1.0
Tb Tb5 1 0.75000000 0.74825292 0.09958706 1.0
Ir Ir6 1 0.75000000 0.05036079 0.90617055 1.0
Ir Ir7 1 0.25000000 0.94963921 0.09382945 1.0
I I8 1 0.25000000 0.42810792 0.13414380 1.0
I I9 1 0.75000000 0.57189208 0.86585620 1.0
I I10 1 0.25000000 0.35086905 0.63807737 1.0
I I11 1 0.75000000 0.64913095 0.36192263 1.0
I I12 1 0.75000000 0.14284885 0.39344790 1.0
I I13 1 0.25000000 0.85715115 0.60655210 1.0
