Basic Information
Formula
Yb4YIr2
MP-ID
mp-3293823
Elements
3
Sites
14
Density
10.7103
g/cm³
Volume
361.40
ų
Cell a
6.4573
Å
Cell b
7.2824
Å
Cell c
8.3995
Å
α Angle
97.05
°
β Angle
112.61
°
γ Angle
90.00
°
Space Group
C2/c
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mC
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 |
|---|---|---|---|
| 19.81 | 4.4808 | 100.0 | (1,-1,-1) |
| 22.15 | 4.0137 | 8.6 | (1,0,-2) |
| 23.15 | 3.8427 | 12.4 | (0,0,2) |
| 24.23 | 3.6740 | 3.4 | (1,1,-2) |
| 24.67 | 3.6089 | 2.1 | (0,2,0) |
| 25.84 | 3.4477 | 8.0 | (0,2,-1) |
| 28.25 | 3.1590 | 28.2 | (1,2,-1) |
| 28.69 | 3.1115 | 16.0 | (0,2,1) |
| 29.60 | 3.0180 | 5.9 | (1,2,0) |
| 30.02 | 2.9766 | 8.1 | (2,0,-2) |
| 30.33 | 2.9472 | 52.4 | (2,1,-1) |
| 31.57 | 2.8343 | 69.3 | (1,2,-2) |
| 31.68 | 2.8246 | 29.6 | (0,2,-2) |
| 31.93 | 2.8031 | 33.9 | (2,1,-2) |
| 32.25 | 2.7757 | 32.3 | (1,0,-3) |
| 32.25 | 2.7757 | 32.3 | (1,0,2) |
| 33.14 | 2.7032 | 82.6 | (2,-1,-2) |
| 33.16 | 2.7016 | 22.9 | (1,1,-3) |
| 35.03 | 2.5618 | 40.7 | (0,0,3) |
| 35.13 | 2.5546 | 49.5 | (1,-2,-2) |
| 36.03 | 2.4925 | 59.2 | (1,-1,-3) |
| 36.34 | 2.4720 | 43.2 | (2,0,-3) |
| 36.35 | 2.4719 | 37.9 | (0,2,2) |
| 37.37 | 2.4062 | 21.5 | (2,2,-1) |
Energy Properties
Formation Energy/atom
-0.76102
eV/atom
Energy/atom
-39.49671
eV/atom
Energy above Hull
0.0105
eV/atom
Uncorrected Energy
-39.4967
eV/atom
Volume/atom
25.81
ų
c/a Ratio
1.3008
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0016
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Yb · 0.571
Element Family
N/A
Solute Fraction
0.429
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.555
Family
Yb-rich Multi-Component
Matrix Element
Yb · 0.571
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293823
Reference Citation
The crystal structure and related material properties of Yb4YIr2 were obtained from the Materials Project database (MP-ID: mp-3293823, 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_Yb4YIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.45725901
_cell_length_b 7.28237115
_cell_length_c 8.39953240
_cell_angle_alpha 97.04614661
_cell_angle_beta 112.60538635
_cell_angle_gamma 89.99999824
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb4YIr2
_chemical_formula_sum 'Yb8 Y2 Ir4'
_cell_volume 361.40275389
_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
Yb Yb0 1 0.97494471 0.91933641 0.17171358 1.0
Yb Yb1 1 0.80323112 0.58066359 0.82828642 1.0
Yb Yb2 1 0.02505529 0.08066359 0.82828642 1.0
Yb Yb3 1 0.19676888 0.41933641 0.17171358 1.0
Yb Yb4 1 0.64029751 0.82107785 0.43667892 1.0
Yb Yb5 1 0.20361759 0.67892215 0.56332108 1.0
Yb Yb6 1 0.35970249 0.17892215 0.56332108 1.0
Yb Yb7 1 0.79638241 0.32107785 0.43667892 1.0
Y Y8 1 0.43594645 0.75000000 0.00000000 1.0
Y Y9 1 0.56405355 0.25000000 1.00000000 1.0
Ir Ir10 1 0.81903827 0.57681856 0.21480228 1.0
Ir Ir11 1 0.60423499 0.92318144 0.78519772 1.0
Ir Ir12 1 0.18096173 0.42318144 0.78519772 1.0
Ir Ir13 1 0.39576501 0.07681856 0.21480228 1.0
