Tb4ErIrRh2
高熵材料 HEAMP-ID: mp-3294991 · Space group: P-4c2 (#116)
Basic Information
Formula
Tb4ErIrRh2
MP-ID
mp-3294991
Elements
4
Sites
32
Density
10.6616
g/cm³
Volume
748.21
ų
Cell a
10.8461
Å
Cell b
10.8461
Å
Cell c
6.3603
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P-4c2
Point Group
-42m
Crystal System
Tetragonal
Bravais Lattice
tP
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 |
|---|---|---|---|
| 8.15 | 10.8461 | 9.6 | (1,0,0) |
| 16.35 | 5.4230 | 1.4 | (2,0,0) |
| 18.12 | 4.8958 | 5.3 | (1,1,1) |
| 23.06 | 3.8569 | 18.3 | (2,1,1) |
| 23.20 | 3.8347 | 1.7 | (2,2,0) |
| 24.62 | 3.6154 | 2.1 | (3,0,0) |
| 25.98 | 3.4298 | 5.0 | (3,1,0) |
| 27.15 | 3.2840 | 2.7 | (2,2,1) |
| 29.27 | 3.0517 | 29.1 | (1,0,2) |
| 29.59 | 3.0189 | 100.0 | (3,1,1) |
| 30.43 | 2.9376 | 1.5 | (1,1,2) |
| 32.64 | 2.7433 | 21.5 | (2,0,2) |
| 32.94 | 2.7194 | 69.5 | (3,2,1) |
| 33.70 | 2.6595 | 64.0 | (2,1,2) |
| 35.10 | 2.5564 | 13.3 | (3,3,0) |
| 36.71 | 2.4479 | 2.2 | (2,2,2) |
| 36.98 | 2.4309 | 88.7 | (4,1,1) |
| 37.07 | 2.4253 | 93.1 | (4,2,0) |
| 37.67 | 2.3878 | 33.0 | (3,0,2) |
| 38.61 | 2.3320 | 63.1 | (3,1,2) |
| 39.78 | 2.2661 | 33.5 | (4,2,1) |
| 41.31 | 2.1854 | 12.4 | (3,2,2) |
| 41.63 | 2.1692 | 1.0 | (4,3,0) |
| 42.50 | 2.1271 | 2.1 | (5,1,0) |
Energy Properties
Formation Energy/atom
-0.84637
eV/atom
Energy/atom
-33.27925
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-33.2793
eV/atom
Volume/atom
23.38
ų
c/a Ratio
0.5864
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0109
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Tb · 0.500
Element Family
Lanthanide
Solute Fraction
0.500
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2130
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.0849
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.219%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5471
smaller = more stable mixing
VEC
9.375
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8750
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3294991
Reference Citation
The crystal structure and related material properties of Tb4ErIrRh2 were obtained from the Materials Project database (MP-ID: mp-3294991, 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_Tb4ErIrRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.84607703
_cell_length_b 10.84607703
_cell_length_c 6.36032346
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb4ErIrRh2
_chemical_formula_sum 'Tb16 Er4 Ir4 Rh8'
_cell_volume 748.21183265
_cell_formula_units_Z 4
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 0.29059089 0.08980403 0.38586068 1.0
Tb Tb1 1 0.29059089 0.91019597 0.88586068 1.0
Tb Tb2 1 0.70940911 0.08980403 0.88586068 1.0
Tb Tb3 1 0.70940911 0.91019597 0.38586068 1.0
Tb Tb4 1 0.58702579 0.78964989 0.88603919 1.0
Tb Tb5 1 0.58702579 0.21035011 0.38603919 1.0
Tb Tb6 1 0.41297421 0.78964989 0.38603919 1.0
Tb Tb7 1 0.41297421 0.21035011 0.88603919 1.0
Tb Tb8 1 0.21035011 0.41297421 0.61396081 1.0
Tb Tb9 1 0.21035011 0.58702579 0.11396081 1.0
Tb Tb10 1 0.78964989 0.41297421 0.11396081 1.0
Tb Tb11 1 0.78964989 0.58702579 0.61396081 1.0
Tb Tb12 1 0.91019597 0.70940911 0.11413932 1.0
Tb Tb13 1 0.91019597 0.29059089 0.61413932 1.0
Tb Tb14 1 0.08980403 0.70940911 0.61413932 1.0
Tb Tb15 1 0.08980403 0.29059089 0.11413932 1.0
Er Er16 1 0.00000000 0.00000000 0.50000000 1.0
Er Er17 1 0.00000000 0.00000000 0.00000000 1.0
Er Er18 1 0.50000000 0.50000000 0.00000000 1.0
Er Er19 1 0.50000000 0.50000000 0.50000000 1.0
Ir Ir20 1 0.65309469 0.34690531 0.75000000 1.0
Ir Ir21 1 0.65309469 0.65309469 0.25000000 1.0
Ir Ir22 1 0.34690531 0.34690531 0.25000000 1.0
Ir Ir23 1 0.34690531 0.65309469 0.75000000 1.0
Rh Rh24 1 0.84840015 0.15159985 0.25000000 1.0
Rh Rh25 1 0.84840015 0.84840015 0.75000000 1.0
Rh Rh26 1 0.15159985 0.15159985 0.75000000 1.0
Rh Rh27 1 0.15159985 0.84840015 0.25000000 1.0
Rh Rh28 1 0.50000000 0.00000000 0.13104439 1.0
Rh Rh29 1 0.50000000 0.00000000 0.63104439 1.0
Rh Rh30 1 0.00000000 0.50000000 0.86895561 1.0
Rh Rh31 1 0.00000000 0.50000000 0.36895561 1.0
