Basic Information
Formula
Tb2CeRu2
MP-ID
mp-3251743
Elements
3
Sites
5
Density
9.6725
g/cm³
Volume
113.32
ų
Cell a
5.8553
Å
Cell b
5.8553
Å
Cell c
5.8553
Å
α Angle
138.62
°
β Angle
118.83
°
γ Angle
76.55
°
Space Group
Immm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oI
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 |
|---|---|---|---|
| 19.31 | 4.5967 | 10.2 | (1,1,-1) |
| 23.58 | 3.7732 | 1.9 | (1,0,-1) |
| 26.22 | 3.3986 | 9.4 | (0,0,1) |
| 26.22 | 3.3986 | 9.4 | (1,-1,0) |
| 29.99 | 2.9791 | 13.9 | (1,-1,1) |
| 32.77 | 2.7328 | 99.3 | (1,1,-2) |
| 32.87 | 2.7251 | 64.0 | (1,2,-2) |
| 35.92 | 2.5000 | 24.4 | (0,2,-2) |
| 36.49 | 2.4626 | 34.0 | (2,1,-2) |
| 38.50 | 2.3382 | 100.0 | (2,-1,0) |
| 39.20 | 2.2983 | 14.2 | (2,2,-2) |
| 43.76 | 2.0689 | 35.4 | (1,-1,-1) |
| 47.77 | 1.9039 | 1.1 | (2,2,-3) |
| 47.77 | 1.9039 | 3.2 | (3,1,-2) |
| 48.24 | 1.8866 | 1.7 | (2,0,-2) |
| 51.01 | 1.7905 | 3.7 | (1,-1,2) |
| 52.05 | 1.7569 | 2.6 | (2,3,-3) |
| 53.96 | 1.6993 | 2.8 | (0,0,2) |
| 53.96 | 1.6993 | 2.8 | (2,-2,0) |
| 54.62 | 1.6803 | 4.6 | (3,2,-3) |
| 55.04 | 1.6684 | 5.2 | (0,2,-3) |
| 55.04 | 1.6684 | 15.6 | (2,0,1) |
| 55.10 | 1.6667 | 8.0 | (0,3,-3) |
| 55.10 | 1.6667 | 8.0 | (3,0,0) |
Energy Properties
Formation Energy/atom
-0.45786
eV/atom
Energy/atom
-29.28638
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-29.2864
eV/atom
Volume/atom
22.66
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Tb · 0.400
Element Family
Lanthanide
Solute Fraction
0.600
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0549
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.7706
J/mol·K
Ω Parameter
1.7607
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.713%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5357
smaller = more stable mixing
VEC
7.400
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-9.504
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9602
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3251743
Reference Citation
The crystal structure and related material properties of Tb2CeRu2 were obtained from the Materials Project database (MP-ID: mp-3251743, 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_Tb2CeRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85531748
_cell_length_b 5.85531761
_cell_length_c 5.85531804
_cell_angle_alpha 138.61733576
_cell_angle_beta 118.83414383
_cell_angle_gamma 76.55057644
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2CeRu2
_chemical_formula_sum 'Tb2 Ce1 Ru2'
_cell_volume 113.32454945
_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 0.68906705 0.18906705 0.50000000 1.0
Tb Tb1 1 0.31093295 0.81093195 0.50000000 1.0
Ce Ce2 1 0.00000000 0.00000000 0.00000000 1.0
Ru Ru3 1 0.74669361 0.50000000 0.24669361 1.0
Ru Ru4 1 0.25330639 0.50000000 0.75330539 1.0
