Er4TcB12Os
High-Entropy Materials HEAMP-ID: mp-3293125 · Space group: P2/m (#10)
Basic Information
Formula
Er4TcB12Os
MP-ID
mp-3293125
Elements
4
Sites
36
Density
9.5316
g/cm³
Volume
378.74
ų
Cell a
3.6358
Å
Cell b
9.0873
Å
Cell c
11.4634
Å
α Angle
89.89
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mP
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 |
|---|---|---|---|
| 7.71 | 11.4634 | 2.1 | (0,0,1) |
| 9.73 | 9.0872 | 2.6 | (0,1,0) |
| 12.42 | 7.1276 | 2.0 | (0,1,1) |
| 12.44 | 7.1147 | 1.4 | (0,1,-1) |
| 15.46 | 5.7317 | 1.1 | (0,0,2) |
| 18.28 | 4.8520 | 1.5 | (0,1,2) |
| 23.28 | 3.8211 | 1.4 | (0,0,3) |
| 24.48 | 3.6358 | 100.0 | (1,0,0) |
| 24.99 | 3.5638 | 3.0 | (0,2,2) |
| 30.51 | 2.9299 | 21.7 | (0,3,1) |
| 30.54 | 2.9272 | 14.4 | (0,3,-1) |
| 30.54 | 2.9271 | 17.1 | (0,2,3) |
| 30.60 | 2.9218 | 15.0 | (0,2,-3) |
| 31.21 | 2.8659 | 23.0 | (0,0,4) |
| 32.75 | 2.7346 | 12.9 | (0,1,4) |
| 32.78 | 2.7317 | 15.0 | (0,1,-4) |
| 33.43 | 2.6802 | 10.0 | (0,3,2) |
| 33.49 | 2.6760 | 15.8 | (0,3,-2) |
| 34.04 | 2.6340 | 1.1 | (1,0,3) |
| 35.26 | 2.5451 | 2.9 | (1,2,2) |
| 37.12 | 2.4219 | 1.8 | (0,2,-4) |
| 37.87 | 2.3759 | 5.7 | (0,3,3) |
| 37.94 | 2.3716 | 5.8 | (0,3,-3) |
| 39.50 | 2.2814 | 25.9 | (1,3,1) |
Energy Properties
Formation Energy/atom
-0.76711
eV/atom
Energy/atom
-17.58978
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-17.5898
eV/atom
Volume/atom
10.52
ų
c/a Ratio
3.1530
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0028
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
B · 0.667
Element Family
Metalloid-Nonmetal
Solute Fraction
0.333
Interstitial Fraction
0.667
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9257
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.6963
J/mol·K
Ω Parameter
11.1073
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
31.166%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3369
smaller = more stable mixing
VEC
5.389
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.583
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6678
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293125
Reference Citation
The crystal structure and related material properties of Er4TcB12Os were obtained from the Materials Project database (MP-ID: mp-3293125, 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_Er4TcB12Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63577436
_cell_length_b 9.08725874
_cell_length_c 11.46343073
_cell_angle_alpha 89.89349460
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er4TcB12Os
_chemical_formula_sum 'Er8 Tc2 B24 Os2'
_cell_volume 378.74218211
_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
Er Er0 1 0.00000000 0.32536114 0.41603096 1.0
Er Er1 1 0.00000000 0.67463886 0.58396904 1.0
Er Er2 1 0.00000000 0.82062564 0.08711751 1.0
Er Er3 1 0.00000000 0.17937436 0.91288249 1.0
Er Er4 1 0.00000000 0.94150044 0.37103904 1.0
Er Er5 1 0.00000000 0.05849956 0.62896196 1.0
Er Er6 1 0.00000000 0.44376535 0.12981292 1.0
Er Er7 1 0.00000000 0.55623465 0.87018608 1.0
Tc Tc8 1 0.00000000 0.63777641 0.32025809 1.0
Tc Tc9 1 0.00000000 0.36222359 0.67974191 1.0
B B10 1 0.50000000 0.55303329 0.43315890 1.0
B B11 1 0.50000000 0.44696671 0.56684110 1.0
B B12 1 0.50000000 0.05342917 0.06666662 1.0
B B13 1 0.50000000 0.94657083 0.93333338 1.0
B B14 1 0.50000000 0.74819123 0.41907686 1.0
B B15 1 0.50000000 0.25180877 0.58092314 1.0
B B16 1 0.50000000 0.24874186 0.08096325 1.0
B B17 1 0.50000000 0.75125814 0.91903675 1.0
B B18 1 0.50000000 0.79144576 0.26519694 1.0
B B19 1 0.50000000 0.20855424 0.73480306 1.0
B B20 1 0.50000000 0.29079843 0.23450825 1.0
B B21 1 0.50000000 0.70920057 0.76549175 1.0
B B22 1 0.50000000 0.63106881 0.18524088 1.0
B B23 1 0.50000000 0.36893119 0.81475912 1.0
B B24 1 0.50000000 0.13044401 0.31419055 1.0
B B25 1 0.50000000 0.86955599 0.68580945 1.0
B B26 1 0.50000000 0.98197835 0.21202808 1.0
B B27 1 0.50000000 0.01802165 0.78797192 1.0
B B28 1 0.50000000 0.48194809 0.28767702 1.0
B B29 1 0.50000000 0.51805191 0.71232298 1.0
B B30 1 0.50000000 0.60359621 0.02851386 1.0
B B31 1 0.50000000 0.39640379 0.97148614 1.0
B B32 1 0.50000000 0.10315148 0.47104035 1.0
B B33 1 0.50000000 0.89684852 0.52895965 1.0
Os Os34 1 0.00000000 0.13707716 0.17807440 1.0
Os Os35 1 0.00000000 0.86292284 0.82192560 1.0
