Tb4Er(SiB4)2
High-Entropy Materials HEAMP-ID: mp-3294523 · Space group: P4/mbm (#127)
Basic Information
Formula
Tb4Er(SiB4)2
MP-ID
mp-3294523
Elements
4
Sites
30
Density
7.4053
g/cm³
Volume
424.09
ų
Cell a
7.2375
Å
Cell b
7.2375
Å
Cell c
8.0962
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/mbm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tP
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 |
|---|---|---|---|
| 10.93 | 8.0962 | 2.5 | (0,0,1) |
| 17.33 | 5.1177 | 1.3 | (1,1,0) |
| 20.53 | 4.3259 | 16.4 | (1,1,1) |
| 21.96 | 4.0481 | 20.5 | (0,0,2) |
| 24.60 | 3.6187 | 12.0 | (2,0,0) |
| 26.99 | 3.3037 | 21.4 | (2,0,1) |
| 27.56 | 3.2367 | 66.8 | (2,1,0) |
| 28.11 | 3.1749 | 23.5 | (1,1,2) |
| 29.73 | 3.0054 | 6.6 | (2,1,1) |
| 33.20 | 2.6987 | 15.7 | (0,0,3) |
| 33.21 | 2.6979 | 87.8 | (2,0,2) |
| 35.07 | 2.5588 | 22.2 | (2,2,0) |
| 35.51 | 2.5280 | 100.0 | (2,1,2) |
| 36.84 | 2.4399 | 3.5 | (2,2,1) |
| 37.68 | 2.3872 | 1.8 | (1,1,3) |
| 39.37 | 2.2887 | 35.9 | (3,1,0) |
| 40.98 | 2.2024 | 6.9 | (3,1,1) |
| 41.76 | 2.1630 | 1.5 | (2,2,2) |
| 43.67 | 2.0728 | 7.7 | (2,1,3) |
| 44.78 | 2.0241 | 17.8 | (0,0,4) |
| 45.17 | 2.0073 | 3.6 | (3,2,0) |
| 45.53 | 1.9923 | 1.1 | (3,1,2) |
| 49.06 | 1.8569 | 8.9 | (2,2,3) |
| 51.75 | 1.7665 | 1.9 | (2,0,4) |
Energy Properties
Formation Energy/atom
-0.76327
eV/atom
Energy/atom
-16.43991
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-16.4399
eV/atom
Volume/atom
14.14
ų
c/a Ratio
1.1187
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0118
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000030
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
B · 0.533
Element Family
Metalloid-Nonmetal
Solute Fraction
0.467
Interstitial Fraction
0.667
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1369
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.4523
J/mol·K
Ω Parameter
6.0572
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
31.612%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4205
smaller = more stable mixing
VEC
5.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-3.171
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8201
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3294523
Reference Citation
The crystal structure and related material properties of Tb4Er(SiB4)2 were obtained from the Materials Project database (MP-ID: mp-3294523, 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_Tb4Er(SiB4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23745952
_cell_length_b 7.23745952
_cell_length_c 8.09622233
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb4Er(SiB4)2
_chemical_formula_sum 'Tb8 Er2 Si4 B16'
_cell_volume 424.08676731
_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
Tb Tb0 1 0.68066004 0.18066004 0.22503482 1.0
Tb Tb1 1 0.31933996 0.81933996 0.77496518 1.0
Tb Tb2 1 0.31933996 0.81933996 0.22503482 1.0
Tb Tb3 1 0.81933996 0.68066004 0.22503482 1.0
Tb Tb4 1 0.81933996 0.68066004 0.77496518 1.0
Tb Tb5 1 0.68066004 0.18066004 0.77496518 1.0
Tb Tb6 1 0.18066004 0.31933996 0.77496518 1.0
Tb Tb7 1 0.18066004 0.31933996 0.22503482 1.0
Er Er8 1 0.00000000 0.00000000 0.50000000 1.0
Er Er9 1 0.50000000 0.50000000 0.50000000 1.0
Si Si10 1 0.11520821 0.61520821 0.50000000 1.0
Si Si11 1 0.88479179 0.38479179 0.50000000 1.0
Si Si12 1 0.38479179 0.11520821 0.50000000 1.0
Si Si13 1 0.61520821 0.88479179 0.50000000 1.0
B B14 1 0.17190170 0.03928820 0.00000000 1.0
B B15 1 0.82809830 0.96071180 0.00000000 1.0
B B16 1 0.96071180 0.17190170 0.00000000 1.0
B B17 1 0.32809830 0.53928820 0.00000000 1.0
B B18 1 0.03928820 0.82809830 0.00000000 1.0
B B19 1 0.67190170 0.46071180 0.00000000 1.0
B B20 1 0.53928820 0.67190170 0.00000000 1.0
B B21 1 0.46071180 0.32809830 0.00000000 1.0
B B22 1 0.09099422 0.59099422 0.00000000 1.0
B B23 1 0.90900578 0.40900578 0.00000000 1.0
B B24 1 0.40900578 0.09099422 0.00000000 1.0
B B25 1 0.59099422 0.90900578 0.00000000 1.0
B B26 1 0.00000000 0.00000000 0.16170799 1.0
B B27 1 0.00000000 0.00000000 0.83829201 1.0
B B28 1 0.50000000 0.50000000 0.83829201 1.0
B B29 1 0.50000000 0.50000000 0.16170799 1.0
