Tb3Dy2IrRu

高熵材料 HEA

MP-ID: mp-3295705 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

Tb3Dy2IrRu

MP-ID

mp-3295705

Elements

Sites

Density

10.0263

g/cm³

Volume

362.72

Å³

Cell a

6.4285

Cell b

7.2251

Cell c

8.4999

α Angle

96.50

β Angle

112.22

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

Bravais Lattice

Stability

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
11.33	7.8096	3.7	(0,0,1)
12.34	7.1708	2.1	(0,1,0)
14.90	5.9447	12.1	(1,0,-1)
15.72	5.6367	3.5	(0,1,-1)
17.79	4.9867	3.5	(0,1,1)
19.84	4.4753	45.0	(1,-1,-1)
21.97	4.0459	1.3	(1,0,-2)
22.77	3.9048	4.6	(0,0,2)
24.21	3.6765	4.9	(1,1,-2)
24.59	3.6204	1.4	(0,1,-2)
26.30	3.3885	3.6	(1,-1,-2)
27.75	3.2142	1.3	(2,0,-1)
28.47	3.1355	43.5	(1,2,-1)
28.64	3.1170	12.5	(0,2,1)
29.69	3.0089	12.9	(1,-2,-1)
30.06	2.9723	6.0	(2,0,-2)
30.48	2.9331	74.7	(2,1,-1)
31.73	2.8198	49.2	(1,2,-2)
31.75	2.8184	43.6	(0,2,-2)
31.85	2.8097	100.0	(1,0,-3)
32.06	2.7922	44.4	(2,1,-2)
32.93	2.7197	27.8	(1,1,-3)
33.16	2.7017	51.4	(2,-1,-2)
34.45	2.6032	20.6	(0,0,3)

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Energy Properties

Formation Energy/atom

-0.56217

eV/atom

Energy/atom

-34.19457

eV/atom

Energy above Hull

0.0001

eV/atom

Uncorrected Energy

-34.1946

eV/atom

Volume/atom

25.91

Å³

c/a Ratio

1.3222

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0006

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tb · 0.429

Element Family

Lanthanide

Solute Fraction

0.571

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2770

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6173

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.052%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4778

smaller = more stable mixing

VEC

9.143

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9212

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnhx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295705

Reference Citation

The crystal structure and related material properties of Tb3Dy2IrRu were obtained from the Materials Project database (MP-ID: mp-3295705, 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_Tb3Dy2IrRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.42848154
_cell_length_b   7.22506303
_cell_length_c   8.49987061
_cell_angle_alpha   96.50461419
_cell_angle_beta   112.21925239
_cell_angle_gamma   89.99999994
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb3Dy2IrRu
_chemical_formula_sum   'Tb6 Dy4 Ir2 Ru2'
_cell_volume   362.72443792
_cell_formula_units_Z   2
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  0.78944513  0.08619530  0.81489025  1.0
  Tb  Tb1  1  0.97455489  0.41380470  0.18510975  1.0
  Tb  Tb2  1  0.20799300  0.91529726  0.18647905  1.0
  Tb  Tb3  1  0.02151395  0.58470274  0.81352095  1.0
  Tb  Tb4  1  0.21319708  0.18486528  0.56320674  1.0
  Tb  Tb5  1  0.64998934  0.31513472  0.43679326  1.0
  Dy  Dy6  1  0.78814428  0.81736473  0.43468204  1.0
  Dy  Dy7  1  0.35346223  0.68263527  0.56531796  1.0
  Dy  Dy8  1  0.42545162  0.25000000  0.00000000  1.0
  Dy  Dy9  1  0.57374792  0.75000000  1.00000000  1.0
  Ir  Ir10  1  0.39565848  0.57440228  0.22149902  1.0
  Ir  Ir11  1  0.17416047  0.92559772  0.77850098  1.0
  Ru  Ru12  1  0.60675089  0.42770847  0.78082217  1.0
  Ru  Ru13  1  0.82592872  0.07229153  0.21917783  1.0

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