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Tb2CeSi4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3241421 · Space group: Immm (#71)

Basic Information

Formula
Tb2CeSi4
MP-ID
mp-3241421
Elements
3
Sites
7
Density
6.3860
g/cm³
Volume
148.30
ų
Cell a
3.9156
Å
Cell b
4.3193
Å
Cell c
9.2403
Å
α Angle
76.48
°
β Angle
77.77
°
γ Angle
90.00
°
Space Group
Immm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic I
Stability
Yes
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
10.09 8.7684 5.9 (0,0,1)
20.26 4.3842 1.4 (0,0,2)
21.18 4.1940 36.9 (0,1,1)
25.64 3.4739 11.4 (0,1,2)
27.42 3.2532 42.4 (1,0,2)
27.42 3.2532 42.4 (1,0,-1)
30.59 2.9228 37.2 (0,0,3)
30.82 2.9010 14.5 (1,1,1)
32.51 2.7542 100.0 (1,1,2)
32.51 2.7542 33.3 (1,-1,-1)
32.90 2.7228 38.7 (0,1,3)
32.90 2.7228 38.7 (0,1,-2)
34.33 2.6125 2.0 (1,0,3)
34.33 2.6125 2.0 (1,0,-2)
37.16 2.4193 6.7 (1,1,3)
37.16 2.4193 20.2 (1,1,-1)
41.18 2.1921 4.3 (0,0,4)
41.68 2.1671 1.3 (0,1,4)
41.83 2.1597 32.9 (0,2,1)
42.85 2.1103 18.2 (1,0,4)
43.98 2.0590 7.6 (1,1,4)
43.98 2.0590 7.6 (1,1,-2)
46.38 1.9578 24.4 (2,0,1)
50.74 1.7993 16.0 (1,2,3)
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Energy Properties

Formation Energy/atom
-0.81125
eV/atom
Energy/atom
-19.15248
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-19.1525
eV/atom
Volume/atom
21.19
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
0.7338
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.004950
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Si · 0.571
Element Family
Metalloid-Nonmetal
Solute Fraction
0.429
Interstitial Fraction
0.571

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9557
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.9457
J/mol·K
Ω Parameter
1.0648
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
21.292%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3926
smaller = more stable mixing
VEC
5.286
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-11.805
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8699
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.509
Family
Interstitial Alloy
Matrix Element
Si · 0.571

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3241421
Reference Citation

The crystal structure and related material properties of Tb2CeSi4 were obtained from the Materials Project database (MP-ID: mp-3241421, 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_Tb2CeSi4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.91556238
_cell_length_b   4.31930787
_cell_length_c   9.24025685
_cell_angle_alpha   76.48367547
_cell_angle_beta   77.76772238
_cell_angle_gamma   89.99999002
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb2CeSi4
_chemical_formula_sum   'Tb2 Ce1 Si4'
_cell_volume   148.29620351
_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  0.68294242  0.18294242  0.63411317  1.0
  Tb  Tb1  1  0.31705858  0.81705858  0.36588283  1.0
  Ce  Ce2  1  0.00000100  0.00000100  0.00000100  1.0
  Si  Si3  1  0.85209769  0.35209769  0.29580362  1.0
  Si  Si4  1  0.14789931  0.64789931  0.70419938  1.0
  Si  Si5  1  0.56650799  0.56650799  0.86698403  1.0
  Si  Si6  1  0.43349301  0.43349301  0.13301597  1.0
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