Basic Information
Formula
Dy6C3Cl5
MP-ID
mp-3295454
Elements
3
Sites
14
Density
6.6834
g/cm³
Volume
295.24
ų
Cell a
3.6401
Å
Cell b
8.2942
Å
Cell c
10.1972
Å
α Angle
85.21
°
β Angle
79.66
°
γ Angle
77.39
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mC
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 |
|---|---|---|---|
| 8.82 | 10.0208 | 100.0 | (0,0,1) |
| 10.94 | 8.0855 | 7.1 | (0,1,0) |
| 13.75 | 6.4393 | 17.2 | (0,1,1) |
| 14.39 | 6.1554 | 1.2 | (0,1,-1) |
| 17.70 | 5.0104 | 6.1 | (0,0,2) |
| 20.42 | 4.3497 | 1.5 | (0,1,2) |
| 21.29 | 4.1737 | 1.4 | (0,1,-2) |
| 21.99 | 4.0427 | 2.9 | (0,2,0) |
| 24.11 | 3.6906 | 3.8 | (0,2,-1) |
| 25.43 | 3.5030 | 1.2 | (1,0,0) |
| 25.43 | 3.5026 | 1.1 | (1,1,1) |
| 25.51 | 3.4922 | 4.6 | (1,0,1) |
| 25.53 | 3.4892 | 4.7 | (1,1,0) |
| 28.44 | 3.1387 | 22.1 | (0,1,3) |
| 29.01 | 3.0777 | 24.2 | (0,2,-2) |
| 29.40 | 3.0382 | 3.0 | (0,1,-3) |
| 29.83 | 2.9956 | 27.1 | (1,-1,0) |
| 29.85 | 2.9932 | 27.1 | (1,2,1) |
| 30.05 | 2.9738 | 9.4 | (1,-1,1) |
| 30.09 | 2.9698 | 9.2 | (1,2,0) |
| 32.24 | 2.7766 | 11.0 | (1,-1,-1) |
| 32.25 | 2.7760 | 11.2 | (1,2,2) |
| 32.86 | 2.7253 | 1.1 | (1,-1,2) |
| 32.92 | 2.7210 | 1.1 | (1,2,-1) |
Energy Properties
Formation Energy/atom
-1.66826
eV/atom
Energy/atom
-19.70360
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-19.7036
eV/atom
Volume/atom
21.09
ų
c/a Ratio
2.8014
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0041
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
Dy · 0.429
Element Family
Lanthanide
Solute Fraction
0.571
Interstitial Fraction
0.214
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0609
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.8207
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
33.197%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8758
smaller = more stable mixing
VEC
6.929
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9657
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3295454
Reference Citation
The crystal structure and related material properties of Dy6C3Cl5 were obtained from the Materials Project database (MP-ID: mp-3295454, 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_Dy6C3Cl5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64004732
_cell_length_b 8.29417138
_cell_length_c 10.19717353
_cell_angle_alpha 85.21320271
_cell_angle_beta 79.65697249
_cell_angle_gamma 77.38854877
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy6C3Cl5
_chemical_formula_sum 'Dy6 C3 Cl5'
_cell_volume 295.24080994
_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 0.57450618 0.07200943 0.78065210 1.0
Dy Dy1 1 0.95913171 0.42759926 0.65765185 1.0
Dy Dy2 1 0.68359765 0.17977533 0.45541540 1.0
Dy Dy3 1 0.04622072 0.57005824 0.34085079 1.0
Dy Dy4 1 0.32162712 0.81790565 0.54308410 1.0
Dy Dy5 1 0.43080186 0.92566498 0.21776111 1.0
C C6 1 0.12792961 0.12149549 0.62599068 1.0
C C7 1 0.87733428 0.87615901 0.37244658 1.0
C C8 1 0.50269081 0.49887960 0.49925904 1.0
Cl Cl9 1 0.75402185 0.74325311 0.75551229 1.0
Cl Cl10 1 0.37993055 0.37662521 0.86840586 1.0
Cl Cl11 1 0.25130727 0.25440094 0.24301371 1.0
Cl Cl12 1 0.62549986 0.62098116 0.13007309 1.0
Cl Cl13 1 0.00262253 0.99878358 0.99919941 1.0
