Dy4TmIr2Os
高熵材料 HEAMP-ID: mp-3295330 · Space group: P4/ncc (#130)
Basic Information
Formula
Dy4TmIr2Os
MP-ID
mp-3295330
Elements
4
Sites
32
Density
12.5553
g/cm³
Volume
737.26
ų
Cell a
10.7387
Å
Cell b
10.7387
Å
Cell c
6.3932
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/ncc
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tP
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 |
|---|---|---|---|
| 11.65 | 7.5934 | 2.2 | (1,1,0) |
| 16.51 | 5.3693 | 10.3 | (2,0,0) |
| 23.16 | 3.8398 | 38.4 | (2,1,1) |
| 23.43 | 3.7967 | 6.4 | (2,2,0) |
| 27.91 | 3.1966 | 4.1 | (0,0,2) |
| 29.15 | 3.0637 | 12.9 | (1,0,2) |
| 29.79 | 2.9990 | 74.8 | (3,1,1) |
| 32.60 | 2.7467 | 25.1 | (2,0,2) |
| 33.18 | 2.6998 | 78.2 | (3,2,1) |
| 33.68 | 2.6610 | 85.4 | (2,1,2) |
| 35.47 | 2.5311 | 11.6 | (3,3,0) |
| 36.75 | 2.4453 | 3.3 | (2,2,2) |
| 37.28 | 2.4120 | 94.5 | (4,1,1) |
| 37.45 | 2.4012 | 100.0 | (4,2,0) |
| 37.73 | 2.3843 | 40.7 | (3,0,2) |
| 38.68 | 2.3276 | 60.7 | (3,1,2) |
| 40.11 | 2.2479 | 28.1 | (4,2,1) |
| 41.44 | 2.1791 | 26.4 | (3,2,2) |
| 42.94 | 2.1060 | 6.5 | (5,1,0) |
| 44.05 | 2.0558 | 31.0 | (4,0,2) |
| 44.50 | 2.0359 | 5.1 | (5,0,1) |
| 44.89 | 2.0192 | 2.9 | (4,1,2) |
| 45.34 | 2.0003 | 1.2 | (5,1,1) |
| 45.72 | 1.9844 | 3.9 | (3,3,2) |
Energy Properties
Formation Energy/atom
-0.76246
eV/atom
Energy/atom
-40.85648
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-40.8565
eV/atom
Volume/atom
23.04
ų
c/a Ratio
0.5953
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0555
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000080
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Dy · 0.500
Element Family
Lanthanide
Solute Fraction
0.500
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2130
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.0849
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.884%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4716
smaller = more stable mixing
VEC
9.875
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8750
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3295330
Reference Citation
The crystal structure and related material properties of Dy4TmIr2Os were obtained from the Materials Project database (MP-ID: mp-3295330, 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_Dy4TmIr2Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.73867829
_cell_length_b 10.73867829
_cell_length_c 6.39318877
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy4TmIr2Os
_chemical_formula_sum 'Dy16 Tm4 Ir8 Os4'
_cell_volume 737.25748774
_cell_formula_units_Z 4
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
Dy Dy0 1 0.29288540 0.08602680 0.37804999 1.0
Dy Dy1 1 0.29288540 0.91397320 0.87804999 1.0
Dy Dy2 1 0.70711460 0.08602680 0.87804999 1.0
Dy Dy3 1 0.70711460 0.91397320 0.37804999 1.0
Dy Dy4 1 0.58602680 0.79288540 0.87804999 1.0
Dy Dy5 1 0.58602680 0.20711460 0.37804999 1.0
Dy Dy6 1 0.41397320 0.79288540 0.37804999 1.0
Dy Dy7 1 0.41397320 0.20711460 0.87804999 1.0
Dy Dy8 1 0.20711460 0.41397320 0.62195001 1.0
Dy Dy9 1 0.20711460 0.58602680 0.12195001 1.0
Dy Dy10 1 0.79288540 0.41397320 0.12195001 1.0
Dy Dy11 1 0.79288540 0.58602680 0.62195001 1.0
Dy Dy12 1 0.91397320 0.70711460 0.12195001 1.0
Dy Dy13 1 0.91397320 0.29288540 0.62195001 1.0
Dy Dy14 1 0.08602680 0.70711460 0.62195001 1.0
Dy Dy15 1 0.08602680 0.29288540 0.12195001 1.0
Tm Tm16 1 0.00000000 0.00000000 0.50000000 1.0
Tm Tm17 1 0.00000000 0.00000000 0.00000000 1.0
Tm Tm18 1 0.50000000 0.50000000 0.00000000 1.0
Tm Tm19 1 0.50000000 0.50000000 0.50000000 1.0
Ir Ir20 1 0.84969624 0.15030376 0.25000000 1.0
Ir Ir21 1 0.84969624 0.84969624 0.75000000 1.0
Ir Ir22 1 0.15030376 0.15030376 0.75000000 1.0
Ir Ir23 1 0.15030376 0.84969624 0.25000000 1.0
Ir Ir24 1 0.65030376 0.34969624 0.75000000 1.0
Ir Ir25 1 0.65030376 0.65030376 0.25000000 1.0
Ir Ir26 1 0.34969624 0.34969624 0.25000000 1.0
Ir Ir27 1 0.34969624 0.65030376 0.75000000 1.0
Os Os28 1 0.50000000 0.00000000 0.12547018 1.0
Os Os29 1 0.50000000 0.00000000 0.62547018 1.0
Os Os30 1 0.00000000 0.50000000 0.87452982 1.0
Os Os31 1 0.00000000 0.50000000 0.37452982 1.0
