DyTaMn4P3
High-Entropy Materials HEAMP-ID: mp-3292165 · Space group: Pnma (#62)
Basic Information
Formula
DyTaMn4P3
MP-ID
mp-3292165
Elements
4
Sites
36
Density
8.7671
g/cm³
Volume
497.09
ų
Cell a
3.6211
Å
Cell b
10.9984
Å
Cell c
12.4815
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pnma
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
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 |
|---|---|---|---|
| 10.72 | 8.2518 | 2.3 | (0,1,1) |
| 14.19 | 6.2408 | 4.5 | (0,0,2) |
| 16.12 | 5.4992 | 3.9 | (0,2,0) |
| 17.62 | 5.0324 | 6.3 | (0,2,1) |
| 21.54 | 4.1259 | 18.0 | (0,2,2) |
| 22.85 | 3.8914 | 6.2 | (0,1,3) |
| 25.32 | 3.5175 | 2.8 | (0,3,1) |
| 25.90 | 3.4395 | 21.4 | (1,1,0) |
| 26.87 | 3.3179 | 2.7 | (0,2,3) |
| 26.89 | 3.3159 | 12.5 | (1,1,1) |
| 28.23 | 3.1611 | 7.8 | (0,3,2) |
| 28.61 | 3.1204 | 11.5 | (0,0,4) |
| 29.66 | 3.0123 | 4.8 | (1,1,2) |
| 29.76 | 3.0019 | 9.5 | (0,1,4) |
| 30.41 | 2.9393 | 3.2 | (1,2,1) |
| 32.55 | 2.7506 | 4.2 | (0,3,3) |
| 32.91 | 2.7216 | 1.0 | (1,2,2) |
| 33.01 | 2.7139 | 2.5 | (0,2,4) |
| 33.37 | 2.6852 | 6.1 | (0,4,1) |
| 33.81 | 2.6509 | 2.7 | (1,1,3) |
| 35.68 | 2.5162 | 14.2 | (0,4,2) |
| 36.74 | 2.4463 | 19.9 | (1,2,3) |
| 36.92 | 2.4344 | 6.4 | (0,1,5) |
| 37.78 | 2.3814 | 100.0 | (1,3,2) |
Energy Properties
Formation Energy/atom
-0.89107
eV/atom
Energy/atom
-19.37031
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-19.3703
eV/atom
Volume/atom
13.81
ų
c/a Ratio
3.4469
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
35.4045
μB
Mag. Ordering
FiM
Mag. Sites
20
Magnetization/Volume
0.071220
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mn · 0.444
Element Family
3d-TM
Solute Fraction
0.556
Interstitial Fraction
0.333
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2149
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.1006
J/mol·K
Ω Parameter
0.4516
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
15.321%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3459
smaller = more stable mixing
VEC
6.444
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-29.817
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8764
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3292165
Reference Citation
The crystal structure and related material properties of DyTaMn4P3 were obtained from the Materials Project database (MP-ID: mp-3292165, 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
Loading 3D structure…
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Raw CIF Data
# generated using pymatgen
data_DyTaMn4P3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.62110709
_cell_length_b 10.99840468
_cell_length_c 12.48153505
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyTaMn4P3
_chemical_formula_sum 'Dy4 Ta4 Mn16 P12'
_cell_volume 497.09462182
_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 0.25000000 0.59018666 0.70832227 1.0
Dy Dy1 1 0.25000000 0.90981334 0.20832227 1.0
Dy Dy2 1 0.75000000 0.40981334 0.29167773 1.0
Dy Dy3 1 0.75000000 0.09018666 0.79167773 1.0
Ta Ta4 1 0.25000000 0.71439465 0.97972842 1.0
Ta Ta5 1 0.25000000 0.78560535 0.47972842 1.0
Ta Ta6 1 0.75000000 0.28560535 0.02027158 1.0
Ta Ta7 1 0.75000000 0.21439465 0.52027158 1.0
Mn Mn8 1 0.25000000 0.41081672 0.49529030 1.0
Mn Mn9 1 0.25000000 0.08918328 0.99529030 1.0
Mn Mn10 1 0.75000000 0.58918328 0.50470970 1.0
Mn Mn11 1 0.75000000 0.91081672 0.00470970 1.0
Mn Mn12 1 0.25000000 0.20826965 0.18415404 1.0
Mn Mn13 1 0.25000000 0.29173035 0.68415404 1.0
Mn Mn14 1 0.75000000 0.79173035 0.81584596 1.0
Mn Mn15 1 0.75000000 0.70826965 0.31584596 1.0
Mn Mn16 1 0.25000000 0.88690810 0.69022112 1.0
Mn Mn17 1 0.25000000 0.61309190 0.19022112 1.0
Mn Mn18 1 0.75000000 0.11309190 0.30977888 1.0
Mn Mn19 1 0.75000000 0.38690810 0.80977888 1.0
Mn Mn20 1 0.25000000 0.46540340 0.93615387 1.0
Mn Mn21 1 0.25000000 0.03459660 0.43615387 1.0
Mn Mn22 1 0.75000000 0.53459660 0.06384613 1.0
Mn Mn23 1 0.75000000 0.96540340 0.56384613 1.0
P P24 1 0.25000000 0.41219903 0.11920269 1.0
P P25 1 0.25000000 0.08780097 0.61920269 1.0
P P26 1 0.75000000 0.58780097 0.88079731 1.0
P P27 1 0.75000000 0.91219903 0.38079731 1.0
P P28 1 0.25000000 0.26529731 0.87227073 1.0
P P29 1 0.25000000 0.23470269 0.37227073 1.0
P P30 1 0.75000000 0.73470269 0.12772927 1.0
P P31 1 0.75000000 0.76529731 0.62772927 1.0
P P32 1 0.25000000 0.58462767 0.37923920 1.0
P P33 1 0.25000000 0.91537233 0.87923920 1.0
P P34 1 0.75000000 0.41537233 0.62076080 1.0
P P35 1 0.75000000 0.08462767 0.12076080 1.0
