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TbZn2AgPt2

高熵材料 HEA

MP-ID: mp-3250362 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula
TbZn2AgPt2
MP-ID
mp-3250362
Elements
4
Sites
6
Density
12.7907
g/cm³
Volume
102.27
ų
Cell a
5.1892
Å
Cell b
5.2030
Å
Cell c
5.2030
Å
α Angle
64.26
°
β Angle
60.09
°
γ Angle
60.09
°
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
20.32 4.3701 2.1 (0,1,0)
21.18 4.1942 28.3 (1,1,1)
23.50 3.7854 1.0 (1,1,0)
25.00 3.5613 13.5 (0,1,1)
34.57 2.5946 27.4 (2,1,1)
34.58 2.5938 7.7 (1,2,1)
34.58 2.5938 23.1 (1,0,-1)
39.00 2.3097 100.0 (1,2,0)
40.43 2.2310 31.1 (2,2,1)
41.32 2.1850 37.3 (0,2,0)
41.38 2.1819 13.7 (0,2,1)
41.84 2.1590 41.7 (1,2,2)
43.14 2.0971 31.0 (2,2,2)
48.07 1.8927 2.8 (2,2,0)
48.07 1.8927 2.8 (2,0,2)
51.31 1.7807 2.9 (0,2,2)
53.86 1.7022 4.5 (1,3,1)
54.60 1.6809 2.4 (3,2,2)
54.94 1.6713 7.5 (2,3,1)
59.15 1.5620 6.4 (1,3,0)
61.95 1.4979 5.6 (3,3,2)
61.97 1.4974 10.3 (0,3,1)
63.21 1.4710 4.0 (2,3,0)
63.21 1.4710 4.0 (2,0,3)
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Energy Properties

Formation Energy/atom
-0.77251
eV/atom
Energy/atom
-29.66900
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-29.6690
eV/atom
Volume/atom
17.05
ų
c/a Ratio
1.0027

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
Zn · 0.333
Element Family
3d-TM
Solute Fraction
0.667
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3297
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.0548
J/mol·K
Ω Parameter
0.8969
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
9.854%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4106
smaller = more stable mixing
VEC
10.667
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-17.115
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9591
SS Former
0
Phase Tendency
AM

Related Tasks

Related computation task IDs (1)
aaahcyfy

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3250362
Reference Citation

The crystal structure and related material properties of TbZn2AgPt2 were obtained from the Materials Project database (MP-ID: mp-3250362, 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_TbZn2AgPt2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18924413
_cell_length_b   5.20302430
_cell_length_c   5.20302401
_cell_angle_alpha   64.25649060
_cell_angle_beta   60.08757216
_cell_angle_gamma   60.08756784
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbZn2AgPt2
_chemical_formula_sum   'Tb1 Zn2 Ag1 Pt2'
_cell_volume   102.27260736
_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  0.99019043  0.00980957  0.00980957  1.0
  Zn  Zn1  1  0.13116255  0.61777896  0.61777896  1.0
  Zn  Zn2  1  0.63327952  0.61777896  0.61777896  1.0
  Ag  Ag3  1  0.24042931  0.25957069  0.25957069  1.0
  Pt  Pt4  1  0.62746909  0.62265373  0.12240809  1.0
  Pt  Pt5  1  0.62746909  0.12240809  0.62265373  1.0
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