Dy4MgP12Ru19
高熵材料 HEAMP-ID: mp-3293301 · Space group: Amm2 (#38)
Basic Information
Formula
Dy4MgP12Ru19
MP-ID
mp-3293301
Elements
4
Sites
36
Density
9.3361
g/cm³
Volume
527.59
ų
Cell a
12.3749
Å
Cell b
12.4113
Å
Cell c
3.9704
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.10
°
Space Group
Amm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oC
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 |
|---|---|---|---|
| 8.23 | 10.7379 | 6.2 | (0,1,0) |
| 8.26 | 10.7065 | 2.9 | (1,0,0) |
| 14.31 | 6.1874 | 3.3 | (1,1,0) |
| 16.56 | 5.3532 | 1.4 | (2,0,0) |
| 23.89 | 3.7240 | 3.6 | (0,1,1) |
| 24.88 | 3.5793 | 1.8 | (0,3,0) |
| 26.65 | 3.3445 | 4.3 | (1,-2,1) |
| 26.68 | 3.3416 | 4.7 | (1,1,1) |
| 27.95 | 3.1923 | 3.7 | (0,2,1) |
| 28.77 | 3.1028 | 7.6 | (2,-4,0) |
| 28.86 | 3.0937 | 18.1 | (2,2,0) |
| 30.03 | 2.9755 | 1.5 | (1,3,0) |
| 30.09 | 2.9701 | 1.2 | (3,1,0) |
| 31.54 | 2.8364 | 2.0 | (1,2,1) |
| 31.56 | 2.8347 | 7.6 | (2,1,1) |
| 33.38 | 2.6845 | 1.2 | (0,4,0) |
| 33.71 | 2.6585 | 4.0 | (0,3,1) |
| 33.77 | 2.6542 | 5.5 | (3,0,1) |
| 36.44 | 2.4658 | 3.6 | (2,-5,0) |
| 36.53 | 2.4596 | 4.4 | (2,3,0) |
| 36.76 | 2.4448 | 55.9 | (2,-4,1) |
| 36.83 | 2.4404 | 100.0 | (2,2,1) |
| 37.74 | 2.3835 | 11.8 | (1,-4,1) |
| 37.78 | 2.3811 | 17.7 | (1,3,1) |
Energy Properties
Formation Energy/atom
-0.87222
eV/atom
Energy/atom
-20.96077
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-20.9608
eV/atom
Volume/atom
14.66
ų
c/a Ratio
0.3208
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0078
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ru · 0.528
Element Family
4d-TM
Solute Fraction
0.472
Interstitial Fraction
0.333
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0472
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.7062
J/mol·K
Ω Parameter
1.4808
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
15.046%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3317
smaller = more stable mixing
VEC
7.056
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
9.959
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7554
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293301
Reference Citation
The crystal structure and related material properties of Dy4MgP12Ru19 were obtained from the Materials Project database (MP-ID: mp-3293301, 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_Dy4MgP12Ru19
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.37491466
_cell_length_b 12.41129681
_cell_length_c 3.97041891
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.09730124
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy4MgP12Ru19
_chemical_formula_sum 'Dy4 Mg1 P12 Ru19'
_cell_volume 527.59380549
_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 0.81688711 0.81608212 0.50000000 1.0
Dy Dy1 1 0.18311289 0.99919601 0.50000000 1.0
Dy Dy2 1 0.67392887 0.33313260 0.00000000 1.0
Dy Dy3 1 0.32607113 0.65920472 0.00000000 1.0
Mg Mg4 1 0.00000000 0.18732415 0.50000000 1.0
P P5 1 0.00000000 0.82628839 0.00000000 1.0
P P6 1 0.19424662 0.18086444 0.00000000 1.0
P P7 1 0.80575338 0.98661782 0.00000000 1.0
P P8 1 0.69916839 0.16950868 0.50000000 1.0
P P9 1 0.83027317 0.52515069 0.50000000 1.0
P P10 1 0.48079082 0.30659899 0.50000000 1.0
P P11 1 0.16972683 0.69487752 0.50000000 1.0
P P12 1 0.51920918 0.82580617 0.50000000 1.0
P P13 1 0.30083161 0.47034029 0.50000000 1.0
P P14 1 1.00000000 0.38129273 0.00000000 1.0
P P15 1 0.62454038 0.62571116 0.00000000 1.0
P P16 1 0.37545962 0.00117178 0.00000000 1.0
Ru Ru17 1 0.00000000 0.56020541 0.00000000 1.0
Ru Ru18 1 0.43811293 0.44669186 0.00000000 1.0
Ru Ru19 1 0.56188707 0.00857893 0.00000000 1.0
Ru Ru20 1 0.00000000 0.72157300 0.50000000 1.0
Ru Ru21 1 0.28301421 0.27930894 0.50000000 1.0
Ru Ru22 1 0.71698579 0.99629674 0.50000000 1.0
Ru Ru23 1 0.82660385 0.18274585 0.00000000 1.0
Ru Ru24 1 0.81497916 0.62706075 0.00000000 1.0
Ru Ru25 1 0.38481475 0.19542285 0.00000000 1.0
Ru Ru26 1 0.18502084 0.81208058 0.00000000 1.0
Ru Ru27 1 0.61518525 0.81060809 0.00000000 1.0
Ru Ru28 1 0.17339615 0.35614099 0.00000000 1.0
Ru Ru29 1 0.87401096 0.36519512 0.50000000 1.0
Ru Ru30 1 0.63288288 0.50861874 0.50000000 1.0
Ru Ru31 1 0.49724996 0.12785689 0.50000000 1.0
Ru Ru32 1 0.36711712 0.87573487 0.50000000 1.0
Ru Ru33 1 0.50275004 0.63060692 0.50000000 1.0
Ru Ru34 1 0.12598904 0.49118516 0.50000000 1.0
Ru Ru35 1 0.00000000 0.01491506 0.00000000 1.0
