Tb3Y5(TmIr2)2

高熵材料 HEA

MP-ID: mp-3295784 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Tb3Y5(TmIr2)2

MP-ID

mp-3295784

Elements

Sites

Density

9.2616

g/cm³

Volume

363.62

Å³

Cell a

6.5275

Cell b

7.1570

Cell c

8.4946

α Angle

96.10

β Angle

112.70

γ Angle

90.15

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
11.37	7.7834	100.0	(0,0,1)
12.45	7.1085	2.2	(0,1,0)
14.70	6.0243	10.9	(1,0,-1)
14.73	6.0150	7.1	(1,0,0)
15.88	5.5819	1.3	(0,1,-1)
17.85	4.9691	1.0	(0,1,1)
18.90	4.6951	1.0	(1,1,-1)
19.72	4.5026	64.3	(1,-1,-1)
19.78	4.4879	44.8	(1,1,0)
21.86	4.0661	4.0	(1,0,-2)
22.85	3.8917	26.7	(0,0,2)
24.23	3.6739	19.7	(1,1,-2)
24.23	3.6735	25.3	(1,-1,1)
25.05	3.5542	3.8	(0,2,0)
26.33	3.3852	2.0	(0,2,-1)
27.33	3.2637	3.1	(2,0,-1)
28.56	3.1257	16.9	(1,-2,0)
28.61	3.1196	11.2	(1,2,-1)
29.66	3.0121	2.8	(2,0,-2)
29.72	3.0059	16.7	(1,-2,-1)
29.80	2.9982	13.6	(1,2,0)
30.10	2.9692	27.5	(2,-1,-1)
30.16	2.9629	27.0	(2,1,-1)
31.75	2.8182	43.2	(2,-1,0)

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Energy Properties

Formation Energy/atom

-0.74186

eV/atom

Energy/atom

-34.66520

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-34.6652

eV/atom

Volume/atom

25.97

Å³

c/a Ratio

1.3014

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0007

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

Y · 0.357

Element Family

4d-TM

Solute Fraction

0.643

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3337

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0887

J/mol·K

Ω Parameter

0.9706

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.390%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4591

smaller = more stable mixing

VEC

7.429

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-23.236

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9621

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnky

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295784

Reference Citation

The crystal structure and related material properties of Tb3Y5(TmIr2)2 were obtained from the Materials Project database (MP-ID: mp-3295784, 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_Tb3Y5(TmIr2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.52745692
_cell_length_b   7.15703231
_cell_length_c   8.49454525
_cell_angle_alpha   96.09982662
_cell_angle_beta   112.70102528
_cell_angle_gamma   90.14597455
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb3Y5(TmIr2)2
_chemical_formula_sum   'Tb3 Y5 Tm2 Ir4'
_cell_volume   363.61534276
_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  0.97146716  0.91715607  0.18244847  1.0
  Tb  Tb1  1  0.78910640  0.58268284  0.81765742  1.0
  Tb  Tb2  1  0.02924948  0.08241483  0.81820094  1.0
  Y  Y3  1  0.21101879  0.41864175  0.18198516  1.0
  Y  Y4  1  0.65238264  0.81817544  0.43799788  1.0
  Y  Y5  1  0.21426630  0.68183290  0.56207594  1.0
  Y  Y6  1  0.34741940  0.18200636  0.56210944  1.0
  Y  Y7  1  0.78499983  0.31785683  0.43772104  1.0
  Tm  Tm8  1  0.43345754  0.74979935  0.99964723  1.0
  Tm  Tm9  1  0.56715605  0.25004716  0.00036597  1.0
  Ir  Ir10  1  0.82217294  0.57131709  0.21372867  1.0
  Ir  Ir11  1  0.61008846  0.92883555  0.78662181  1.0
  Ir  Ir12  1  0.17695109  0.42869110  0.78655454  1.0
  Ir  Ir13  1  0.39026690  0.07054372  0.21288550  1.0

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