ErScCoB6
高熵材料 HEAMP-ID: mp-3293360 · Space group: Pbam (#55)
Basic Information
Formula
ErScCoB6
MP-ID
mp-3293360
Elements
4
Sites
36
Density
6.4845
g/cm³
Volume
344.18
ų
Cell a
3.4382
Å
Cell b
8.8985
Å
Cell c
11.2497
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pbam
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 |
|---|---|---|---|
| 12.68 | 6.9791 | 49.9 | (0,1,1) |
| 15.76 | 5.6248 | 5.9 | (0,0,2) |
| 18.66 | 4.7546 | 46.2 | (0,1,2) |
| 19.96 | 4.4492 | 23.0 | (0,2,0) |
| 21.48 | 4.1374 | 4.5 | (0,2,1) |
| 25.53 | 3.4895 | 6.3 | (0,2,2) |
| 25.91 | 3.4382 | 100.0 | (1,0,0) |
| 28.95 | 3.0843 | 15.7 | (1,1,1) |
| 30.47 | 2.9336 | 4.2 | (1,0,2) |
| 31.18 | 2.8681 | 71.9 | (0,3,1) |
| 31.19 | 2.8673 | 62.9 | (0,2,3) |
| 31.82 | 2.8124 | 20.8 | (0,0,4) |
| 32.13 | 2.7861 | 32.3 | (1,1,2) |
| 32.92 | 2.7206 | 14.5 | (1,2,0) |
| 33.41 | 2.6817 | 58.0 | (0,1,4) |
| 33.90 | 2.6443 | 5.8 | (1,2,1) |
| 34.17 | 2.6237 | 12.4 | (0,3,2) |
| 36.69 | 2.4491 | 6.4 | (1,2,2) |
| 37.84 | 2.3773 | 1.0 | (0,2,4) |
| 38.71 | 2.3264 | 6.5 | (0,3,3) |
| 40.55 | 2.2246 | 4.7 | (0,4,0) |
| 40.98 | 2.2024 | 87.7 | (1,3,1) |
| 40.99 | 2.2021 | 78.0 | (1,2,3) |
| 41.37 | 2.1824 | 1.4 | (0,4,1) |
Energy Properties
Formation Energy/atom
-0.73240
eV/atom
Energy/atom
-12.13644
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-12.1364
eV/atom
Volume/atom
9.56
ų
c/a Ratio
3.2719
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0385
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000110
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
B · 0.667
Element Family
Metalloid-Nonmetal
Solute Fraction
0.333
Interstitial Fraction
0.667
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0027
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.3366
J/mol·K
Ω Parameter
0.7014
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
29.240%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3035
smaller = more stable mixing
VEC
4.667
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-25.723
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7233
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293360
Reference Citation
The crystal structure and related material properties of ErScCoB6 were obtained from the Materials Project database (MP-ID: mp-3293360, 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_ErScCoB6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.43822691
_cell_length_b 8.89844534
_cell_length_c 11.24968864
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErScCoB6
_chemical_formula_sum 'Er4 Sc4 Co4 B24'
_cell_volume 344.18280961
_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
Er Er0 1 0.00000000 0.82301698 0.08526828 1.0
Er Er1 1 0.00000000 0.17698302 0.91473172 1.0
Er Er2 1 0.00000000 0.32301698 0.41473172 1.0
Er Er3 1 0.00000000 0.67698302 0.58526828 1.0
Sc Sc4 1 0.00000000 0.44426358 0.12915040 1.0
Sc Sc5 1 0.00000000 0.55573642 0.87084960 1.0
Sc Sc6 1 0.00000000 0.94426358 0.37084960 1.0
Sc Sc7 1 0.00000000 0.05573642 0.62915040 1.0
Co Co8 1 0.00000000 0.14197396 0.18194107 1.0
Co Co9 1 0.00000000 0.85802604 0.81805893 1.0
Co Co10 1 0.00000000 0.64197396 0.31805893 1.0
Co Co11 1 0.00000000 0.35802604 0.68194107 1.0
B B12 1 0.50000000 0.05454809 0.06755327 1.0
B B13 1 0.50000000 0.94545191 0.93244673 1.0
B B14 1 0.50000000 0.55454809 0.43244673 1.0
B B15 1 0.50000000 0.44545191 0.56755327 1.0
B B16 1 0.50000000 0.25093102 0.08264929 1.0
B B17 1 0.50000000 0.74906898 0.91735071 1.0
B B18 1 0.50000000 0.75093102 0.41735071 1.0
B B19 1 0.50000000 0.24906898 0.58264929 1.0
B B20 1 0.50000000 0.29419856 0.23584340 1.0
B B21 1 0.50000000 0.70580144 0.76415660 1.0
B B22 1 0.50000000 0.79419856 0.26415660 1.0
B B23 1 0.50000000 0.20580144 0.73584340 1.0
B B24 1 0.50000000 0.13173552 0.31695754 1.0
B B25 1 0.50000000 0.86826448 0.68304246 1.0
B B26 1 0.50000000 0.63173552 0.18304246 1.0
B B27 1 0.50000000 0.36826448 0.81695754 1.0
B B28 1 0.50000000 0.48470189 0.28700433 1.0
B B29 1 0.50000000 0.51529811 0.71299567 1.0
B B30 1 0.50000000 0.98470189 0.21299567 1.0
B B31 1 0.50000000 0.01529811 0.78700433 1.0
B B32 1 0.50000000 0.10031458 0.47311822 1.0
B B33 1 0.50000000 0.89968542 0.52688178 1.0
B B34 1 0.50000000 0.60031458 0.02688178 1.0
B B35 1 0.50000000 0.39968542 0.97311822 1.0
