Dy3Ho16TmPb16
高熵材料 HEAMP-ID: mp-3295318 · Space group: P1 (#1)
Basic Information
Formula
Dy3Ho16TmPb16
MP-ID
mp-3295318
Elements
4
Sites
36
Density
10.5263
g/cm³
Volume
1,042.82
ų
Cell a
8.2182
Å
Cell b
8.1655
Å
Cell c
15.5401
Å
α Angle
90.01
°
β Angle
90.18
°
γ Angle
89.97
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
aP
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 |
|---|---|---|---|
| 11.39 | 7.7700 | 30.3 | (0,0,2) |
| 21.63 | 4.1091 | 12.8 | (2,0,0) |
| 21.77 | 4.0828 | 12.3 | (0,2,0) |
| 22.89 | 3.8850 | 4.9 | (0,0,4) |
| 23.00 | 3.8660 | 8.6 | (1,1,-3) |
| 23.01 | 3.8648 | 8.7 | (1,-1,-3) |
| 23.06 | 3.8574 | 8.7 | (1,1,3) |
| 23.06 | 3.8567 | 8.8 | (1,-1,3) |
| 24.24 | 3.6713 | 10.2 | (2,1,0) |
| 24.25 | 3.6697 | 10.1 | (2,-1,0) |
| 24.47 | 3.6371 | 14.4 | (2,0,-2) |
| 24.54 | 3.6278 | 13.5 | (2,0,2) |
| 24.63 | 3.6144 | 14.1 | (0,2,-2) |
| 24.63 | 3.6140 | 14.0 | (0,2,2) |
| 26.83 | 3.3230 | 32.8 | (2,1,-2) |
| 26.84 | 3.3217 | 33.4 | (2,-1,-2) |
| 26.89 | 3.3158 | 35.4 | (2,1,2) |
| 26.90 | 3.3148 | 36.0 | (2,-1,2) |
| 29.89 | 2.9897 | 92.9 | (1,2,-3) |
| 29.90 | 2.9886 | 93.1 | (1,-2,-3) |
| 29.93 | 2.9855 | 96.0 | (1,2,3) |
| 29.93 | 2.9850 | 96.9 | (1,-2,3) |
| 30.87 | 2.8970 | 90.3 | (2,2,0) |
| 30.88 | 2.8954 | 90.7 | (2,-2,0) |
Energy Properties
Formation Energy/atom
-0.71333
eV/atom
Energy/atom
-43.98361
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-43.9836
eV/atom
Volume/atom
28.97
ų
c/a Ratio
1.8909
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0020
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
Ho · 0.444
Element Family
Lanthanide
Solute Fraction
0.556
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0274
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.5422
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
0.000%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5469
smaller = more stable mixing
VEC
7.861
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7411
SS Former
1
Phase Tendency
SS
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3295318
Reference Citation
The crystal structure and related material properties of Dy3Ho16TmPb16 were obtained from the Materials Project database (MP-ID: mp-3295318, 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_Dy3Ho16TmPb16
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.21817310
_cell_length_b 8.16551219
_cell_length_c 15.54004937
_cell_angle_alpha 90.00611569
_cell_angle_beta 90.17727543
_cell_angle_gamma 89.96954353
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy3Ho16TmPb16
_chemical_formula_sum 'Dy3 Ho16 Tm1 Pb16'
_cell_volume 1042.81907832
_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
Dy Dy0 1 0.91849191 0.83442369 0.38753361 1.0
Dy Dy1 1 0.58170123 0.33446843 0.61262227 1.0
Dy Dy2 1 0.08417158 0.16512999 0.88738033 1.0
Ho Ho3 1 0.41331087 0.83582182 0.88672341 1.0
Ho Ho4 1 0.91133812 0.66332395 0.61441744 1.0
Ho Ho5 1 0.58855440 0.16315695 0.38554978 1.0
Ho Ho6 1 0.08713271 0.33582638 0.11382795 1.0
Ho Ho7 1 0.58562392 0.16387362 0.11350191 1.0
Ho Ho8 1 0.08757656 0.33594173 0.38575185 1.0
Ho Ho9 1 0.41226210 0.83626798 0.61374896 1.0
Ho Ho10 1 0.91452771 0.66447865 0.88644032 1.0
Ho Ho11 1 0.58560115 0.33588198 0.88619432 1.0
Ho Ho12 1 0.08393372 0.16510883 0.61280096 1.0
Ho Ho13 1 0.41543467 0.66484179 0.38660247 1.0
Ho Ho14 1 0.91467246 0.83575155 0.11352817 1.0
Ho Ho15 1 0.41505336 0.66456814 0.11372779 1.0
Ho Ho16 1 0.24865040 0.50055113 0.75005479 1.0
Ho Ho17 1 0.74854947 0.99987942 0.75007002 1.0
Ho Ho18 1 0.75114988 0.49958213 0.24987734 1.0
Tm Tm19 1 0.25152287 0.00005797 0.24995633 1.0
Pb Pb20 1 0.24979777 0.99918723 0.04604312 1.0
Pb Pb21 1 0.75040979 0.49830589 0.45481376 1.0
Pb Pb22 1 0.74959554 0.99845863 0.54516305 1.0
Pb Pb23 1 0.25120066 0.50001786 0.95508517 1.0
Pb Pb24 1 0.74867080 0.99931156 0.95509032 1.0
Pb Pb25 1 0.24674285 0.50327589 0.54480352 1.0
Pb Pb26 1 0.25337047 0.00363586 0.45440822 1.0
Pb Pb27 1 0.75094505 0.49939188 0.04479819 1.0
Pb Pb28 1 0.60713333 0.64165566 0.75021427 1.0
Pb Pb29 1 0.10724209 0.85918608 0.75004218 1.0
Pb Pb30 1 0.39250866 0.35790489 0.24977039 1.0
Pb Pb31 1 0.89349903 0.14067502 0.24962762 1.0
Pb Pb32 1 0.38938288 0.14171638 0.75018587 1.0
Pb Pb33 1 0.88978358 0.35795621 0.74970497 1.0
Pb Pb34 1 0.60984174 0.85782265 0.25019069 1.0
Pb Pb35 1 0.11061769 0.64256519 0.24974764 1.0
