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Tb5(SiBi)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3297724 · Space group: Cmce (#64)

Basic Information

Formula
Tb5(SiBi)2
MP-ID
mp-3297724
Elements
3
Sites
18
Density
8.6382
g/cm³
Volume
487.79
ų
Cell a
8.6561
Å
Cell b
8.6558
Å
Cell c
7.9678
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
125.21
°
Space Group
Cmce
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic C
Stability
Yes
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
11.51 7.6851 11.2 (1,-1,0)
16.76 5.2894 13.3 (1,0,1)
16.76 5.2894 13.3 (0,1,1)
22.32 3.9839 17.0 (0,0,2)
22.32 3.9830 16.5 (1,1,0)
23.15 3.8426 11.0 (2,-2,0)
23.47 3.7904 1.3 (2,-1,1)
23.47 3.7903 1.3 (1,-2,1)
24.99 3.5627 68.3 (1,1,1)
25.18 3.5369 15.8 (1,-1,2)
25.18 3.5364 8.0 (2,0,0)
25.18 3.5363 8.0 (0,2,0)
25.66 3.4711 30.6 (1,0,2)
25.66 3.4711 30.6 (0,1,2)
30.56 2.9253 29.5 (2,-1,2)
30.56 2.9253 29.4 (1,-2,2)
31.77 2.8167 100.0 (1,1,2)
32.37 2.7657 75.7 (2,-2,2)
32.37 2.7655 38.1 (3,-1,0)
32.37 2.7654 38.1 (1,-3,0)
33.20 2.6985 78.4 (3,-2,1)
33.20 2.6984 78.4 (2,-3,1)
33.89 2.6447 6.1 (2,0,2)
33.90 2.6447 6.1 (0,2,2)
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Energy Properties

Formation Energy/atom
-0.94238
eV/atom
Energy/atom
-33.24063
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-33.2406
eV/atom
Volume/atom
27.10
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0119
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Tb · 0.556
Element Family
Lanthanide
Solute Fraction
0.444
Interstitial Fraction
0.222

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9950
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.2727
J/mol·K
Ω Parameter
74.6350
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
14.559%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4292
smaller = more stable mixing
VEC
7.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.155
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9057
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.543
Family
Interstitial Alloy
Matrix Element
Tb · 0.556

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3297724
Reference Citation

The crystal structure and related material properties of Tb5(SiBi)2 were obtained from the Materials Project database (MP-ID: mp-3297724, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Tb5(SiBi)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.65606883
_cell_length_b   8.65584120
_cell_length_c   7.96781682
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   125.20637753
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb5(SiBi)2
_chemical_formula_sum   'Tb10 Si4 Bi4'
_cell_volume   487.79157105
_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  0.04132765  0.28632127  0.33657393  1.0
  Tb  Tb1  1  0.95867235  0.71367873  0.66342607  1.0
  Tb  Tb2  1  0.45867235  0.21367873  0.83657393  1.0
  Tb  Tb3  1  0.78633037  0.54133352  0.16342101  1.0
  Tb  Tb4  1  0.54132765  0.78632127  0.16342607  1.0
  Tb  Tb5  1  0.21366963  0.45866648  0.83657899  1.0
  Tb  Tb6  1  0.71366963  0.95866648  0.66342101  1.0
  Tb  Tb7  1  0.28633037  0.04133352  0.33657899  1.0
  Tb  Tb8  1  0.00000000  0.00000000  0.00000000  1.0
  Tb  Tb9  1  0.50000000  0.50000000  0.50000000  1.0
  Si  Si10  1  0.36337772  0.36337603  0.13538814  1.0
  Si  Si11  1  0.63662228  0.63662397  0.86461186  1.0
  Si  Si12  1  0.13662228  0.13662397  0.63538814  1.0
  Si  Si13  1  0.86337772  0.86337603  0.36461186  1.0
  Bi  Bi14  1  0.79345276  0.20654007  0.00000251  1.0
  Bi  Bi15  1  0.20654724  0.79345993  0.99999749  1.0
  Bi  Bi16  1  0.70654724  0.29345993  0.50000251  1.0
  Bi  Bi17  1  0.29345276  0.70654007  0.49999749  1.0
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