TbYb(CoIr)2
MP-ID: mp-3251657 · Space group: Imm2 (#44)
Basic Information
Formula
TbYb(CoIr)2
MP-ID
mp-3251657
Elements
4
Sites
6
Density
14.0621
g/cm³
Volume
98.52
ų
Cell a
4.9607
Å
Cell b
5.1574
Å
Cell c
5.1574
Å
α Angle
65.53
°
β Angle
61.25
°
γ Angle
61.25
°
Space Group
Imm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oI
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 |
|---|---|---|---|
| 20.22 | 4.3920 | 4.6 | (0,0,1) |
| 20.22 | 4.3920 | 4.6 | (0,1,0) |
| 21.84 | 4.0692 | 14.9 | (1,1,1) |
| 25.03 | 3.5574 | 20.2 | (0,1,1) |
| 34.95 | 2.5671 | 12.8 | (1,2,1) |
| 34.95 | 2.5671 | 38.4 | (1,0,-1) |
| 36.22 | 2.4803 | 36.7 | (2,1,1) |
| 39.14 | 2.3018 | 100.0 | (1,1,-1) |
| 39.14 | 2.3018 | 33.3 | (1,-1,1) |
| 41.10 | 2.1960 | 35.9 | (0,2,0) |
| 41.36 | 2.1828 | 21.0 | (0,2,1) |
| 41.83 | 2.1597 | 26.6 | (2,2,1) |
| 41.83 | 2.1597 | 8.9 | (2,0,1) |
| 42.24 | 2.1397 | 49.5 | (1,2,2) |
| 44.53 | 2.0346 | 16.4 | (2,2,2) |
| 44.53 | 2.0346 | 16.4 | (2,0,0) |
| 49.14 | 1.8541 | 1.4 | (2,2,0) |
| 49.14 | 1.8541 | 1.4 | (2,0,2) |
| 51.37 | 1.7787 | 1.2 | (0,2,2) |
| 54.00 | 1.6981 | 2.9 | (1,0,-2) |
| 55.92 | 1.6442 | 5.6 | (2,3,1) |
| 55.92 | 1.6442 | 1.9 | (2,-1,1) |
| 56.13 | 1.6386 | 1.6 | (2,2,3) |
| 57.19 | 1.6106 | 1.2 | (3,2,2) |
Energy Properties
Formation Energy/atom
-0.64940
eV/atom
Energy/atom
-33.80656
eV/atom
Energy above Hull
0.0318
eV/atom
Uncorrected Energy
-33.8066
eV/atom
Volume/atom
16.42
ų
c/a Ratio
1.0397
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-3251657
Reference Citation
The crystal structure and related material properties of TbYb(CoIr)2 were obtained from the Materials Project database (MP-ID: mp-3251657, 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_TbYb(CoIr)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96065510
_cell_length_b 5.15735838
_cell_length_c 5.15735828
_cell_angle_alpha 65.53345392
_cell_angle_beta 61.25385164
_cell_angle_gamma 61.25383927
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbYb(CoIr)2
_chemical_formula_sum 'Tb1 Yb1 Co2 Ir2'
_cell_volume 98.51535010
_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
Tb Tb0 1 0.00343959 0.99656041 0.99656041 1.0
Yb Yb1 1 0.24485446 0.25514554 0.25514554 1.0
Co Co2 1 0.12442666 0.62417927 0.62417927 1.0
Co Co3 1 0.62721581 0.62417927 0.62417927 1.0
Ir Ir4 1 0.62503224 0.62398703 0.12594949 1.0
Ir Ir5 1 0.62503224 0.12594949 0.62398703 1.0
