Th2B(IrRh2)2
MP-ID: mp-3251488 · Space group: Imm2 (#44)
Basic Information
Formula
Th2B(IrRh2)2
MP-ID
mp-3251488
Elements
4
Sites
9
Density
14.3753
g/cm³
Volume
146.81
ų
Cell a
5.9300
Å
Cell b
5.9300
Å
Cell c
5.9071
Å
α Angle
60.13
°
β Angle
60.13
°
γ Angle
59.69
°
Space Group
Imm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oI
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 |
|---|---|---|---|
| 18.35 | 4.8361 | 7.3 | (1,1,1) |
| 18.35 | 4.8361 | 7.3 | (0,0,1) |
| 21.28 | 4.1751 | 18.8 | (1,0,1) |
| 30.14 | 2.9649 | 15.0 | (2,1,1) |
| 30.14 | 2.9649 | 5.0 | (0,1,-1) |
| 35.40 | 2.5356 | 1.5 | (2,2,1) |
| 35.40 | 2.5356 | 1.5 | (1,1,-1) |
| 35.64 | 2.5190 | 6.1 | (2,0,1) |
| 37.18 | 2.4181 | 74.9 | (2,2,2) |
| 37.18 | 2.4181 | 74.9 | (0,0,2) |
| 37.21 | 2.4167 | 74.7 | (2,0,0) |
| 37.21 | 2.4167 | 74.7 | (0,2,0) |
| 42.96 | 2.1055 | 51.3 | (2,2,0) |
| 43.34 | 2.0876 | 100.0 | (2,0,2) |
| 47.26 | 1.9232 | 1.5 | (3,1,1) |
| 48.42 | 1.8800 | 1.3 | (3,2,1) |
| 48.42 | 1.8800 | 2.6 | (2,1,-1) |
| 48.42 | 1.8800 | 1.3 | (1,2,-1) |
| 48.75 | 1.8678 | 2.5 | (2,1,3) |
| 48.79 | 1.8665 | 2.6 | (2,-1,1) |
| 53.68 | 1.7074 | 1.1 | (3,2,3) |
| 53.68 | 1.7074 | 2.1 | (2,3,3) |
| 53.68 | 1.7074 | 1.1 | (1,0,3) |
| 53.72 | 1.7064 | 1.1 | (3,0,1) |
Energy Properties
Formation Energy/atom
-0.89418
eV/atom
Energy/atom
-40.40090
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-40.4009
eV/atom
Volume/atom
16.31
ų
c/a Ratio
0.9961
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-3251488
Reference Citation
The crystal structure and related material properties of Th2B(IrRh2)2 were obtained from the Materials Project database (MP-ID: mp-3251488, 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_Th2B(IrRh2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92997674
_cell_length_b 5.92997543
_cell_length_c 5.90708369
_cell_angle_alpha 60.12760621
_cell_angle_beta 60.12761347
_cell_angle_gamma 59.68701568
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th2B(IrRh2)2
_chemical_formula_sum 'Th2 B1 Ir2 Rh4'
_cell_volume 146.81055181
_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 0.75013831 0.75013831 0.74999942 1.0
Th Th1 1 0.24986169 0.24986169 0.25027604 1.0
B B2 1 0.00000000 0.00000000 0.99879759 1.0
Ir Ir3 1 0.74364844 0.25635156 0.74472358 1.0
Ir Ir4 1 0.25635156 0.74364844 0.74472358 1.0
Rh Rh5 1 0.74427947 0.74427947 0.25639561 1.0
Rh Rh6 1 0.25435640 0.74564360 0.25506581 1.0
Rh Rh7 1 0.74564360 0.25435640 0.25506581 1.0
Rh Rh8 1 0.25572053 0.25572053 0.74495255 1.0
