Basic Information
Formula
DyBC
MP-ID
mp-9936
Elements
3
Sites
6
Density
5.3980
g/cm³
Volume
114.02
ų
Cell a
3.3896
Å
Cell b
3.5265
Å
Cell c
9.6879
Å
α Angle
90.00
°
β Angle
100.08
°
γ Angle
90.00
°
Space Group
Cmmm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oC
Stability
No
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 |
|---|---|---|---|
| 9.27 | 9.5385 | 100.0 | (0,0,1) |
| 18.60 | 4.7693 | 51.7 | (0,0,2) |
| 25.25 | 3.5265 | 35.3 | (0,1,0) |
| 26.71 | 3.3373 | 20.5 | (1,0,-1) |
| 26.96 | 3.3077 | 7.7 | (0,1,1) |
| 28.06 | 3.1795 | 32.2 | (0,0,3) |
| 29.87 | 2.9912 | 48.7 | (1,0,-2) |
| 31.55 | 2.8355 | 25.2 | (0,1,2) |
| 35.42 | 2.5340 | 1.1 | (1,0,-3) |
| 37.09 | 2.4240 | 25.2 | (1,1,-1) |
| 38.11 | 2.3614 | 26.4 | (0,1,3) |
| 39.50 | 2.2811 | 65.6 | (1,1,-2) |
| 42.57 | 2.1239 | 15.6 | (1,0,-4) |
| 44.00 | 2.0579 | 2.1 | (1,1,-3) |
| 47.67 | 1.9077 | 8.1 | (0,0,5) |
| 50.14 | 1.8194 | 21.1 | (1,1,-4) |
| 50.80 | 1.7972 | 10.4 | (1,0,-5) |
| 51.85 | 1.7633 | 8.0 | (0,2,0) |
| 52.80 | 1.7339 | 2.4 | (0,2,1) |
| 54.11 | 1.6948 | 7.0 | (2,0,-1) |
| 54.70 | 1.6779 | 8.8 | (0,1,5) |
| 55.03 | 1.6687 | 2.1 | (2,0,-2) |
| 55.57 | 1.6538 | 5.6 | (0,2,2) |
| 57.56 | 1.6013 | 12.8 | (1,1,-5) |
Energy Properties
Formation Energy/atom
-0.17120
eV/atom
Energy/atom
-16.59634
eV/atom
Energy above Hull
0.4480
eV/atom
Uncorrected Energy
-6.8728
eV/atom
Volume/atom
19.00
ų
c/a Ratio
2.8581
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
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
Dy · 0.333
Element Family
Lanthanide
Solute Fraction
0.667
Interstitial Fraction
0.667
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0986
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.1339
J/mol·K
Ω Parameter
1.5055
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
38.122%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5479
smaller = more stable mixing
VEC
5.667
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-15.880
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-9936
Reference Citation
The crystal structure and related material properties of DyBC were obtained from the Materials Project database (MP-ID: mp-9936, 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_DyBC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.38960200
_cell_length_b 3.52650400
_cell_length_c 9.68788832
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.07517742
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyBC
_chemical_formula_sum 'Dy2 B2 C2'
_cell_volume 114.01783961
_cell_formula_units_Z 2
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 0.84373400 0.00000000 0.68746800 1.0
Dy Dy1 1 0.15626600 0.00000000 0.31253200 1.0
B B2 1 0.27668900 0.50000000 0.55337800 1.0
B B3 1 0.72331100 0.50000000 0.44662200 1.0
C C4 1 0.64512500 0.50000000 0.29025000 1.0
C C5 1 0.35487500 0.50000000 0.70975000 1.0
