Tb2ErAlAu5
高熵材料 HEAMP-ID: mp-3293374 · Space group: Cmcm (#63)
Basic Information
Formula
Tb2ErAlAu5
MP-ID
mp-3293374
Elements
4
Sites
36
Density
13.4321
g/cm³
Volume
740.23
ų
Cell a
8.3943
Å
Cell b
8.3943
Å
Cell c
13.3905
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
128.32
°
Space Group
Cmcm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oC
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 |
|---|---|---|---|
| 13.22 | 6.6953 | 4.7 | (0,0,2) |
| 18.90 | 4.6950 | 6.9 | (1,0,2) |
| 21.42 | 4.1488 | 1.2 | (2,-1,0) |
| 22.43 | 3.9630 | 1.1 | (2,-1,1) |
| 23.14 | 3.8430 | 4.3 | (1,-1,3) |
| 24.09 | 3.6948 | 7.1 | (1,0,3) |
| 24.33 | 3.6585 | 12.1 | (1,1,0) |
| 26.63 | 3.3476 | 1.6 | (0,0,4) |
| 27.10 | 3.2900 | 1.2 | (2,-2,2) |
| 29.39 | 3.0388 | 11.4 | (2,-1,3) |
| 29.94 | 2.9842 | 2.5 | (1,0,4) |
| 32.04 | 2.7932 | 4.1 | (3,-2,0) |
| 32.75 | 2.7343 | 2.6 | (2,-3,1) |
| 32.75 | 2.7343 | 2.6 | (3,-2,1) |
| 33.83 | 2.6497 | 100.0 | (2,0,3) |
| 34.12 | 2.6280 | 42.2 | (3,-1,0) |
| 34.42 | 2.6053 | 8.7 | (2,-1,4) |
| 34.80 | 2.5779 | 4.3 | (3,-2,2) |
| 35.57 | 2.5242 | 14.4 | (1,-1,5) |
| 35.84 | 2.5054 | 59.2 | (2,-2,4) |
| 36.30 | 2.4750 | 45.3 | (3,-3,1) |
| 36.38 | 2.4697 | 47.9 | (1,1,4) |
| 36.74 | 2.4463 | 45.3 | (3,-1,2) |
| 37.35 | 2.4078 | 1.0 | (2,1,0) |
Energy Properties
Formation Energy/atom
-0.94498
eV/atom
Energy/atom
-40.50445
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-40.5045
eV/atom
Volume/atom
20.56
ų
c/a Ratio
1.5952
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0021
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
Au · 0.556
Element Family
5d-TM
Solute Fraction
0.444
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1491
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.5533
J/mol·K
Ω Parameter
1.9466
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
9.529%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.6499
smaller = more stable mixing
VEC
9.778
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-6.914
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8289
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293374
Reference Citation
The crystal structure and related material properties of Tb2ErAlAu5 were obtained from the Materials Project database (MP-ID: mp-3293374, 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_Tb2ErAlAu5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.39430636
_cell_length_b 8.39430668
_cell_length_c 13.39051797
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 128.32444887
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2ErAlAu5
_chemical_formula_sum 'Tb8 Er4 Al4 Au20'
_cell_volume 740.22972603
_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 0.92928507 0.07071493 0.25000000 1.0
Tb Tb1 1 0.07071493 0.92928507 0.75000000 1.0
Tb Tb2 1 0.32010555 0.67989445 0.25000000 1.0
Tb Tb3 1 0.67989445 0.32010555 0.75000000 1.0
Tb Tb4 1 0.88192552 0.11807448 0.95030805 1.0
Tb Tb5 1 0.11807448 0.88192552 0.04969195 1.0
Tb Tb6 1 0.88192552 0.11807448 0.54969195 1.0
Tb Tb7 1 0.11807448 0.88192552 0.45030805 1.0
Er Er8 1 0.63115412 0.36884588 0.46627543 1.0
Er Er9 1 0.36884588 0.63115412 0.53372457 1.0
Er Er10 1 0.63115412 0.36884588 0.03372457 1.0
Er Er11 1 0.36884588 0.63115412 0.96627543 1.0
Al Al12 1 0.72056899 0.27943101 0.25000000 1.0
Al Al13 1 0.27943101 0.72056899 0.75000000 1.0
Al Al14 1 0.53261693 0.46738307 0.25000000 1.0
Al Al15 1 0.46738307 0.53261693 0.75000000 1.0
Au Au16 1 0.32210742 0.06850050 0.25000000 1.0
Au Au17 1 0.06850050 0.32210742 0.75000000 1.0
Au Au18 1 0.67789258 0.93149950 0.75000000 1.0
Au Au19 1 0.93149950 0.67789258 0.25000000 1.0
Au Au20 1 0.57243366 0.00626285 0.39754882 1.0
Au Au21 1 0.00626285 0.57243366 0.60245118 1.0
Au Au22 1 0.57243366 0.00626285 0.10245118 1.0
Au Au23 1 0.00626285 0.57243366 0.89754882 1.0
Au Au24 1 0.42756634 0.99373715 0.60245118 1.0
Au Au25 1 0.99373715 0.42756634 0.39754882 1.0
Au Au26 1 0.42756634 0.99373715 0.89754882 1.0
Au Au27 1 0.99373715 0.42756634 0.10245118 1.0
Au Au28 1 0.68194606 0.73750451 0.39532495 1.0
Au Au29 1 0.73750451 0.68194606 0.60467505 1.0
Au Au30 1 0.68194606 0.73750451 0.10467505 1.0
Au Au31 1 0.73750451 0.68194606 0.89532495 1.0
Au Au32 1 0.31805394 0.26249549 0.60467505 1.0
Au Au33 1 0.26249549 0.31805394 0.39532495 1.0
Au Au34 1 0.31805394 0.26249549 0.89532495 1.0
Au Au35 1 0.26249549 0.31805394 0.10467505 1.0
