Basic Information
Formula
ThB2Ir3
MP-ID
mp-10115
Elements
3
Sites
6
Density
16.4082
g/cm³
Volume
84.03
ų
Cell a
5.4623
Å
Cell b
5.4623
Å
Cell c
3.2520
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6/mmm
Point Group
6/mmm
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 |
|---|---|---|---|
| 27.43 | 3.2520 | 18.1 | (0,0,0,1) |
| 33.44 | 2.6798 | 100.0 | (1,0,-1,1) |
| 38.04 | 2.3652 | 44.3 | (2,0,-2,0) |
| 38.04 | 2.3652 | 44.3 | (0,2,-2,0) |
| 38.04 | 2.3652 | 44.3 | (2,-2,0,0) |
| 43.26 | 2.0914 | 18.5 | (1,1,-2,1) |
| 43.26 | 2.0914 | 37.1 | (2,-1,-1,1) |
| 47.54 | 1.9128 | 19.0 | (2,0,-2,1) |
| 47.54 | 1.9128 | 9.5 | (2,-2,0,1) |
| 56.60 | 1.6260 | 15.0 | (0,0,0,2) |
| 58.95 | 1.5668 | 13.7 | (2,1,-3,1) |
| 58.95 | 1.5668 | 6.8 | (3,-1,-2,1) |
| 58.95 | 1.5668 | 13.7 | (3,-2,-1,1) |
| 58.95 | 1.5668 | 6.8 | (2,-3,1,1) |
| 65.82 | 1.4188 | 5.4 | (3,0,-3,1) |
| 65.82 | 1.4188 | 5.4 | (0,3,-3,1) |
| 65.82 | 1.4188 | 5.4 | (3,-3,0,1) |
| 68.74 | 1.3656 | 8.5 | (2,2,-4,0) |
| 68.74 | 1.3656 | 8.5 | (4,-2,-2,0) |
| 68.74 | 1.3656 | 8.5 | (2,-4,2,0) |
| 70.25 | 1.3399 | 15.2 | (2,0,-2,2) |
| 70.25 | 1.3399 | 30.3 | (2,-2,0,2) |
| 75.51 | 1.2591 | 2.2 | (2,2,-4,1) |
| 75.51 | 1.2591 | 2.2 | (4,-2,-2,1) |
Energy Properties
Formation Energy/atom
-0.75617
eV/atom
Energy/atom
-41.63051
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-41.6305
eV/atom
Volume/atom
14.00
ų
c/a Ratio
0.5954
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
255.394
GPa
GVRH
120.286
GPa
Young's Modulus E
311.893
GPa
Poisson Ratio ν
0.296
Pugh Ratio K/G
2.123
Vickers Hardness Est.
10.657
GPa
Ductility
Brittle
Anisotropy
0.543
Lame λ
175.203
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ir · 0.500
Element Family
5d-TM
Solute Fraction
0.500
Interstitial Fraction
0.333
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.5430
Homogeneous Poisson ν
0.2960
Debye Temperature
416.4
K
Sound Velocity
3,022.9
m/s
Homogeneity
0.2960
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-10115
Reference Citation
The crystal structure and related material properties of ThB2Ir3 were obtained from the Materials Project database (MP-ID: mp-10115, 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_ThB2Ir3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46229239
_cell_length_b 5.46229163
_cell_length_c 3.25197657
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99997546
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThB2Ir3
_chemical_formula_sum 'Th1 B2 Ir3'
_cell_volume 84.02876364
_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
Th Th0 1 -0.00000000 -0.00000000 -0.00000000 1.0
B B1 1 0.66666700 0.33333300 0.00000000 1.0
B B2 1 0.33333300 0.66666700 -0.00000000 1.0
Ir Ir3 1 0.50000000 -0.00000000 0.50000000 1.0
Ir Ir4 1 -0.00000000 0.50000000 0.50000000 1.0
Ir Ir5 1 0.50000000 0.50000000 0.50000000 1.0
