Tb15Tm5(Ir5Au)2

高熵材料 HEA

MP-ID: mp-3295543 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Tb15Tm5(Ir5Au)2

MP-ID

mp-3295543

Elements

Sites

Density

12.1283

g/cm³

Volume

759.14

Å³

Cell a

10.9545

Cell b

10.9195

Cell c

6.3464

α Angle

90.00

β Angle

90.03

γ Angle

89.97

Space Group

Point Group

Crystal System

Triclinic

Bravais Lattice

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
8.07	10.9545	2.2	(1,0,0)
11.44	7.7358	5.2	(1,1,0)
11.45	7.7314	3.8	(1,-1,0)
16.18	5.4773	17.5	(2,0,0)
16.23	5.4597	15.9	(0,2,0)
22.93	3.8778	21.1	(2,1,-1)
22.94	3.8768	20.7	(2,-1,-1)
22.94	3.8762	17.2	(2,1,1)
22.95	3.8750	17.3	(2,-1,1)
22.96	3.8727	19.5	(1,2,-1)
22.97	3.8720	18.9	(1,2,1)
22.97	3.8717	19.7	(1,-2,-1)
22.98	3.8707	18.9	(1,-2,1)
22.99	3.8679	16.1	(2,2,0)
23.01	3.8657	15.1	(2,-2,0)
28.12	3.1732	13.2	(0,0,2)
29.30	3.0483	7.7	(1,0,-2)
29.31	3.0475	13.3	(1,0,2)
29.31	3.0472	10.2	(0,1,2)
29.31	3.0471	10.5	(0,1,-2)
29.37	3.0409	44.8	(3,1,-1)
29.38	3.0402	44.9	(3,-1,-1)
29.38	3.0397	26.8	(3,1,1)
29.39	3.0388	26.5	(3,-1,1)

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Energy Properties

Formation Energy/atom

-0.90976

eV/atom

Energy/atom

-40.55868

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-40.5587

eV/atom

Volume/atom

23.72

Å³

c/a Ratio

0.5793

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.2573

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000340

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tb · 0.469

Element Family

Lanthanide

Solute Fraction

0.531

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1820

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.8270

J/mol·K

Ω Parameter

9.9982

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.392%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5497

smaller = more stable mixing

VEC

9.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.953

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8526

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnbr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295543

Reference Citation

The crystal structure and related material properties of Tb15Tm5(Ir5Au)2 were obtained from the Materials Project database (MP-ID: mp-3295543, 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…

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Raw CIF Data

# generated using pymatgen
data_Tb15Tm5(Ir5Au)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.95453229
_cell_length_b   10.91945715
_cell_length_c   6.34641851
_cell_angle_alpha   89.99691089
_cell_angle_beta   90.03006137
_cell_angle_gamma   89.96733026
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb15Tm5(Ir5Au)2
_chemical_formula_sum   'Tb15 Tm5 Ir10 Au2'
_cell_volume   759.14277922
_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  0.28922501  0.08962521  0.37751050  1.0
  Tb  Tb1  1  0.29015972  0.91191415  0.87773254  1.0
  Tb  Tb2  1  0.69766976  0.09231411  0.87332735  1.0
  Tb  Tb3  1  0.69812515  0.90740608  0.37286026  1.0
  Tb  Tb4  1  0.57823863  0.78834394  0.88383283  1.0
  Tb  Tb5  1  0.57819763  0.21139096  0.38401951  1.0
  Tb  Tb6  1  0.40743225  0.79014455  0.38234612  1.0
  Tb  Tb7  1  0.40735329  0.21008356  0.88309626  1.0
  Tb  Tb8  1  0.21190791  0.41118033  0.61531023  1.0
  Tb  Tb9  1  0.21231657  0.58669977  0.11503975  1.0
  Tb  Tb10  1  0.79105916  0.41809123  0.11658764  1.0
  Tb  Tb11  1  0.79079820  0.58118324  0.61608644  1.0
  Tb  Tb12  1  0.91853284  0.70563375  0.13081697  1.0
  Tb  Tb13  1  0.91855575  0.29363011  0.63122006  1.0
  Tb  Tb14  1  0.09577890  0.70373248  0.61795006  1.0
  Tm  Tm15  1  0.09536210  0.29774928  0.11653124  1.0
  Tm  Tm16  1  0.00792899  0.99767374  0.50202642  1.0
  Tm  Tm17  1  0.00824293  0.00374522  0.00223884  1.0
  Tm  Tm18  1  0.50110502  0.49778021  0.99999379  1.0
  Tm  Tm19  1  0.50065777  0.50164066  0.49966951  1.0
  Ir  Ir20  1  0.14974835  0.15269954  0.75275891  1.0
  Ir  Ir21  1  0.15024839  0.84870276  0.25001508  1.0
  Ir  Ir22  1  0.65402653  0.34884620  0.74787247  1.0
  Ir  Ir23  1  0.65403968  0.65101268  0.24817125  1.0
  Ir  Ir24  1  0.34783989  0.34866104  0.24917417  1.0
  Ir  Ir25  1  0.35003097  0.65127986  0.75053180  1.0
  Ir  Ir26  1  0.49833882  0.00004460  0.12521998  1.0
  Ir  Ir27  1  0.49841642  0.00020999  0.62457635  1.0
  Ir  Ir28  1  0.00205958  0.49950430  0.87584978  1.0
  Ir  Ir29  1  0.00202047  0.49791291  0.37407052  1.0
  Au  Au30  1  0.84759629  0.15233143  0.25133092  1.0
  Au  Au31  1  0.84698601  0.84883109  0.75222946  1.0

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