Basic Information
Formula
DyGa2Co3
MP-ID
mp-1106015
Elements
3
Sites
18
Density
8.9005
g/cm³
Volume
267.95
ų
Cell a
3.8585
Å
Cell b
8.9477
Å
Cell c
8.9583
Å
α Angle
119.96
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P6/mmm
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
Yes
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 19.82 | 4.4792 | 4.0 | (0,1,1) |
| 19.85 | 4.4738 | 2.0 | (0,2,-1) |
| 22.94 | 3.8760 | 1.4 | (0,2,0) |
| 25.79 | 3.4551 | 17.6 | (1,0,1) |
| 25.79 | 3.4543 | 35.1 | (1,1,0) |
| 30.58 | 2.9234 | 5.7 | (1,1,1) |
| 30.60 | 2.9219 | 2.9 | (1,2,-1) |
| 32.73 | 2.7362 | 25.6 | (1,0,2) |
| 32.75 | 2.7345 | 51.2 | (1,2,0) |
| 34.67 | 2.5871 | 35.0 | (0,0,3) |
| 34.72 | 2.5840 | 34.9 | (0,3,0) |
| 34.72 | 2.5840 | 34.9 | (0,3,-3) |
| 38.56 | 2.3350 | 39.7 | (1,1,2) |
| 38.57 | 2.3342 | 39.3 | (1,2,1) |
| 38.59 | 2.3330 | 39.4 | (1,3,-1) |
| 40.27 | 2.2396 | 29.2 | (0,2,2) |
| 40.27 | 2.2396 | 29.2 | (0,2,-4) |
| 40.32 | 2.2369 | 29.1 | (0,4,-2) |
| 42.05 | 2.1488 | 50.1 | (1,0,3) |
| 42.09 | 2.1470 | 100.0 | (1,3,0) |
| 46.82 | 1.9403 | 1.1 | (0,0,4) |
| 46.88 | 1.9380 | 2.3 | (0,4,0) |
| 46.91 | 1.9370 | 36.7 | (1,2,2) |
| 46.95 | 1.9352 | 18.3 | (1,4,-2) |
Energy Properties
Formation Energy/atom
-0.36076
eV/atom
Energy/atom
-5.70656
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-5.7066
eV/atom
Volume/atom
14.89
ų
c/a Ratio
2.3217
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
3.0073
μB
Mag. Ordering
FiM
Mag. Sites
12
Magnetization/Volume
0.011220
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Co · 0.500
Element Family
3d-TM
Solute Fraction
0.500
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0114
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.4088
J/mol·K
Ω Parameter
11.6208
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.964%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2376
smaller = more stable mixing
VEC
7.167
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.915
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9206
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1106015
Reference Citation
The crystal structure and related material properties of DyGa2Co3 were obtained from the Materials Project database (MP-ID: mp-1106015, 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_DyGa2Co3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85850000
_cell_length_b 8.94767984
_cell_length_c 8.95833774
_cell_angle_alpha 119.96064948
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyGa2Co3
_chemical_formula_sum 'Dy3 Ga6 Co9'
_cell_volume 267.95327840
_cell_formula_units_Z 3
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 0.00000000 0.00007000 0.00000000 1.0
Dy Dy1 1 0.50000000 0.33320700 0.66649700 1.0
Dy Dy2 1 0.50000000 0.66671000 0.33350300 1.0
Ga Ga3 1 0.50000000 0.31144300 0.00000000 1.0
Ga Ga4 1 0.50000000 0.68865100 0.68865500 1.0
Ga Ga5 1 0.50000000 0.99999600 0.31134500 1.0
Ga Ga6 1 0.50000000 0.68859000 0.00000000 1.0
Ga Ga7 1 0.50000000 0.31134900 0.31135900 1.0
Ga Ga8 1 0.50000000 0.99999100 0.68864100 1.0
Co Co9 1 0.00000000 0.49997000 0.00000000 1.0
Co Co10 1 0.00000000 0.50000700 0.50000800 1.0
Co Co11 1 0.00000000 0.99999900 0.49999200 1.0
Co Co12 1 0.00000000 0.18325200 0.36651600 1.0
Co Co13 1 0.00000000 0.18322100 0.81679300 1.0
Co Co14 1 0.00000000 0.63355000 0.81682000 1.0
Co Co15 1 0.00000000 0.81673700 0.63348400 1.0
Co Co16 1 0.00000000 0.36642700 0.18320700 1.0
Co Co17 1 0.00000000 0.81673000 0.18318000 1.0
