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Tb2ZnNiRu

高熵材料 HEA

MP-ID: mp-3250932 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula
Tb2ZnNiRu
MP-ID
mp-3250932
Elements
4
Sites
5
Density
9.4641
g/cm³
Volume
95.28
ų
Cell a
5.3921
Å
Cell b
5.3921
Å
Cell c
5.3921
Å
α Angle
135.09
°
β Angle
117.17
°
γ Angle
80.51
°
Space Group
Imm2
Point Group
mm2
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)
2θd (Å)Ihkl
19.12 4.6417 11.0 (0,1,-1)
26.83 3.3225 32.7 (0,0,1)
26.83 3.3225 32.7 (1,-1,0)
31.84 2.8105 25.2 (1,-1,1)
34.70 2.5851 100.0 (1,1,-2)
34.70 2.5851 100.0 (2,0,-1)
36.44 2.4654 48.8 (1,2,-2)
38.80 2.3209 66.5 (0,2,-2)
39.47 2.2833 55.6 (2,1,-2)
40.37 2.2344 47.6 (0,1,-2)
40.37 2.2344 47.6 (1,-2,1)
43.96 2.0595 57.6 (1,-1,-1)
44.01 2.0575 26.7 (2,2,-2)
48.35 1.8825 1.5 (0,1,1)
49.92 1.8269 1.2 (1,-2,2)
51.57 1.7722 1.1 (1,2,-3)
52.30 1.7493 1.2 (2,2,-3)
53.75 1.7055 11.3 (1,-1,2)
53.75 1.7055 11.3 (2,-2,1)
55.30 1.6612 5.4 (0,0,2)
55.30 1.6612 5.4 (2,-2,0)
58.38 1.5806 18.6 (2,1,-3)
58.38 1.5806 6.2 (0,3,-1)
58.42 1.5797 12.1 (2,3,-3)
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Energy Properties

Formation Energy/atom
-0.44065
eV/atom
Energy/atom
-22.19460
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-22.1946
eV/atom
Volume/atom
19.06
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
1.3322
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.0757
J/mol·K
Ω Parameter
4.6156
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
14.841%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4378
smaller = more stable mixing
VEC
9.600
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-3.977
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9610
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)
aaahczbw

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3250932
Reference Citation

The crystal structure and related material properties of Tb2ZnNiRu were obtained from the Materials Project database (MP-ID: mp-3250932, 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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# generated using pymatgen
data_Tb2ZnNiRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.39206643
_cell_length_b   5.39206661
_cell_length_c   5.39206698
_cell_angle_alpha   135.09053662
_cell_angle_beta   117.16990303
_cell_angle_gamma   80.51125035
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb2ZnNiRu
_chemical_formula_sum   'Tb2 Zn1 Ni1 Ru1'
_cell_volume   95.27729232
_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  0.69833757  0.20572567  0.49261190  1.0
  Tb  Tb1  1  0.28688623  0.79427433  0.49261190  1.0
  Zn  Zn2  1  0.99670612  1.00000000  0.99670612  1.0
  Ni  Ni3  1  0.73377155  0.50000000  0.23377155  1.0
  Ru  Ru4  1  0.28429852  0.50000000  0.78429852  1.0
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