Yb2Er2TmIr2
High-Entropy Materials HEAMP-ID: mp-3292056 · Space group: C2/c (#15)
Basic Information
Formula
Yb2Er2TmIr2
MP-ID
mp-3292056
Elements
4
Sites
14
Density
11.5843
g/cm³
Volume
353.76
ų
Cell a
6.4353
Å
Cell b
7.1880
Å
Cell c
8.3661
Å
α Angle
97.36
°
β Angle
112.62
°
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 |
|---|---|---|---|
| 11.57 | 7.6478 | 6.0 | (0,0,1) |
| 14.94 | 5.9317 | 13.5 | (1,0,0) |
| 18.95 | 4.6826 | 2.8 | (1,-1,0) |
| 19.99 | 4.4409 | 89.9 | (1,-1,-1) |
| 22.25 | 3.9963 | 1.0 | (1,0,1) |
| 23.26 | 3.8239 | 13.4 | (0,0,2) |
| 24.33 | 3.6588 | 10.7 | (1,-1,1) |
| 26.11 | 3.4133 | 1.4 | (0,2,-1) |
| 26.74 | 3.3333 | 2.6 | (1,-1,-2) |
| 28.54 | 3.1271 | 39.2 | (1,-2,0) |
| 29.11 | 3.0680 | 9.1 | (0,2,1) |
| 29.97 | 2.9819 | 18.1 | (1,-2,-1) |
| 30.13 | 2.9658 | 3.8 | (2,0,0) |
| 30.49 | 2.9320 | 77.1 | (2,1,-1) |
| 31.80 | 2.8144 | 61.6 | (1,-2,1) |
| 31.88 | 2.8069 | 65.3 | (0,2,-2) |
| 32.06 | 2.7916 | 72.3 | (2,-1,0) |
| 32.40 | 2.7628 | 100.0 | (1,0,2) |
| 33.28 | 2.6920 | 25.4 | (1,-1,2) |
| 33.35 | 2.6868 | 91.0 | (2,-1,-2) |
| 35.20 | 2.5493 | 26.1 | (0,0,3) |
| 35.56 | 2.5249 | 76.8 | (1,-2,-2) |
| 36.33 | 2.4732 | 43.0 | (1,-1,-3) |
| 36.33 | 2.4732 | 43.0 | (1,1,2) |
Energy Properties
Formation Energy/atom
-0.78147
eV/atom
Energy/atom
-40.88853
eV/atom
Energy above Hull
0.0115
eV/atom
Uncorrected Energy
-40.8885
eV/atom
Volume/atom
25.27
ų
c/a Ratio
1.3001
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0335
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000090
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Yb · 0.286
Element Family
Lanthanide
Solute Fraction
0.714
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3518
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.2387
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
10.752%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4619
smaller = more stable mixing
VEC
11.857
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9751
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3292056
Reference Citation
The crystal structure and related material properties of Yb2Er2TmIr2 were obtained from the Materials Project database (MP-ID: mp-3292056, 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_Yb2Er2TmIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43526122
_cell_length_b 7.18803846
_cell_length_c 8.36612903
_cell_angle_alpha 97.36417081
_cell_angle_beta 112.61903823
_cell_angle_gamma 90.00000374
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb2Er2TmIr2
_chemical_formula_sum 'Yb4 Er4 Tm2 Ir4'
_cell_volume 353.76424618
_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 0.97710823 0.91723213 0.18248215 1.0
Yb Yb1 1 0.79462608 0.58276787 0.81751785 1.0
Yb Yb2 1 0.02289177 0.08276787 0.81751785 1.0
Yb Yb3 1 0.20537392 0.41723213 0.18248215 1.0
Er Er4 1 0.64393749 0.81810331 0.43699786 1.0
Er Er5 1 0.20693963 0.68189669 0.56300214 1.0
Er Er6 1 0.35606251 0.18189669 0.56300214 1.0
Er Er7 1 0.79306037 0.31810331 0.43699786 1.0
Tm Tm8 1 0.43199930 0.75000000 0.00000000 1.0
Tm Tm9 1 0.56800070 0.25000000 1.00000000 1.0
Ir Ir10 1 0.81580328 0.57351325 0.22706417 1.0
Ir Ir11 1 0.58873910 0.92648675 0.77293583 1.0
Ir Ir12 1 0.18419772 0.42648675 0.77293583 1.0
Ir Ir13 1 0.41126090 0.07351325 0.22706417 1.0
