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Tb3Gd7(SiB4)4

High-Entropy Materials HEA

MP-ID: mp-3297582 · Space group: Cm (#8)

Basic Information

Formula
Tb3Gd7(SiB4)4
MP-ID
mp-3297582
Elements
4
Sites
30
Density
7.1260
g/cm³
Volume
434.09
ų
Cell a
7.2731
Å
Cell b
7.2728
Å
Cell c
8.2066
Å
α Angle
90.00
°
β Angle
89.99
°
γ Angle
90.02
°
Space Group
Cm
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic 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
10.78 8.2066 8.4 (0,0,1)
17.24 5.1434 2.4 (1,-1,0)
17.25 5.1421 2.1 (1,1,0)
20.38 4.3583 16.2 (1,-1,1)
20.38 4.3581 16.7 (1,-1,-1)
20.38 4.3576 17.0 (1,1,1)
20.38 4.3571 17.0 (1,1,-1)
21.66 4.1033 95.4 (0,0,2)
24.48 3.6365 28.7 (2,0,0)
24.48 3.6364 28.7 (0,2,0)
26.81 3.3249 23.6 (2,0,1)
26.82 3.3247 23.2 (0,2,1)
26.82 3.3246 23.2 (2,0,-1)
26.82 3.3246 23.5 (0,2,-1)
27.42 3.2529 74.8 (2,-1,0)
27.42 3.2529 74.8 (1,-2,0)
27.42 3.2522 74.5 (2,1,0)
27.42 3.2522 74.5 (1,2,0)
27.81 3.2077 25.7 (1,-1,2)
27.81 3.2076 24.8 (1,-1,-2)
27.81 3.2075 25.4 (1,1,2)
27.82 3.2071 25.4 (1,1,-2)
29.54 3.0241 3.8 (2,-1,1)
29.54 3.0240 3.9 (1,-2,-1)
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Energy Properties

Formation Energy/atom
-0.70364
eV/atom
Energy/atom
-19.04014
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-19.0401
eV/atom
Volume/atom
14.47
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
50.4668
μB
Mag. Ordering
FM
Mag. Sites
9
Magnetization/Volume
0.116260
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
1.1737
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.7585
J/mol·K
Ω Parameter
0.9278
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
32.637%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4004
smaller = more stable mixing
VEC
3.733
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-21.147
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8467
SS Former
0
Phase Tendency
AM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3297582
Reference Citation

The crystal structure and related material properties of Tb3Gd7(SiB4)4 were obtained from the Materials Project database (MP-ID: mp-3297582, 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_Tb3Gd7(SiB4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.27304693
_cell_length_b   7.27278298
_cell_length_c   8.20664477
_cell_angle_alpha   89.99660970
_cell_angle_beta   89.99396001
_cell_angle_gamma   90.01512875
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb3Gd7(SiB4)4
_chemical_formula_sum   'Tb3 Gd7 Si4 B16'
_cell_volume   434.09285241
_cell_formula_units_Z   1
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  0.18112012  0.31896414  0.22278741  1.0
  Tb  Tb1  1  0.99989805  0.00003933  0.50007151  1.0
  Tb  Tb2  1  0.50020114  0.49976151  0.50004478  1.0
  Gd  Gd3  1  0.68102931  0.18096755  0.22495952  1.0
  Gd  Gd4  1  0.31903495  0.81903997  0.77504146  1.0
  Gd  Gd5  1  0.31897875  0.81893137  0.22515898  1.0
  Gd  Gd6  1  0.81901147  0.68107232  0.22501146  1.0
  Gd  Gd7  1  0.81907548  0.68112832  0.77513791  1.0
  Gd  Gd8  1  0.68096553  0.18095870  0.77525397  1.0
  Gd  Gd9  1  0.18115088  0.31906338  0.77501748  1.0
  Si  Si10  1  0.11454030  0.61381972  0.49955623  1.0
  Si  Si11  1  0.88627755  0.38541229  0.49956966  1.0
  Si  Si12  1  0.38525476  0.11471960  0.49950844  1.0
  Si  Si13  1  0.61388215  0.88594197  0.49969488  1.0
  B  B14  1  0.17185014  0.03949100  0.00016362  1.0
  B  B15  1  0.82828903  0.96081745  0.00022601  1.0
  B  B16  1  0.96087568  0.17182271  0.00012832  1.0
  B  B17  1  0.32811388  0.53919620  0.00012830  1.0
  B  B18  1  0.03934591  0.82824917  0.00024476  1.0
  B  B19  1  0.67162849  0.46068393  0.00030059  1.0
  B  B20  1  0.53919016  0.67181269  0.00027706  1.0
  B  B21  1  0.46056235  0.32819380  0.00016905  1.0
  B  B22  1  0.09120469  0.59107536  0.00035737  1.0
  B  B23  1  0.90888359  0.40871215  0.00033826  1.0
  B  B24  1  0.40867031  0.09131832  0.99997343  1.0
  B  B25  1  0.59115596  0.90878667  0.00009889  1.0
  B  B26  1  0.00019720  0.00025544  0.15897478  1.0
  B  B27  1  0.00000959  0.99981934  0.84138014  1.0
  B  B28  1  0.50000835  0.49998918  0.84142136  1.0
  B  B29  1  0.49959321  0.49995643  0.15900537  1.0
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