TbYb2(YIr)2

高熵材料 HEA

MP-ID: mp-3295383 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

TbYb2(YIr)2

MP-ID

mp-3295383

Elements

Sites

Density

9.6902

g/cm³

Volume

365.77

Å³

Cell a

6.5002

Cell b

7.2521

Cell c

8.4763

α Angle

97.03

β Angle

112.55

γ Angle

90.00

Space Group

C2/c

Point Group

2/m

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
11.40	7.7594	69.1	(0,0,1)
14.78	5.9955	2.4	(1,0,0)
19.76	4.4924	46.5	(1,1,0)
19.76	4.4924	46.5	(1,-1,-1)
22.92	3.8797	34.6	(0,0,2)
24.09	3.6946	13.4	(1,-1,1)
24.09	3.6946	13.4	(1,1,-2)
24.77	3.5940	4.6	(0,2,0)
26.37	3.3802	1.3	(1,1,1)
26.37	3.3802	1.3	(1,-1,-2)
28.29	3.1547	15.0	(1,2,-1)
28.73	3.1078	1.6	(0,2,1)
29.63	3.0153	32.4	(1,2,0)
30.18	2.9614	45.9	(2,1,-1)
31.53	2.8376	34.3	(1,-2,1)
31.61	2.8303	67.5	(0,2,-2)
31.75	2.8185	100.0	(2,-1,0)
31.95	2.8008	34.5	(1,0,2)
31.95	2.8008	34.5	(1,0,-3)
32.90	2.7222	7.6	(1,-1,2)
32.90	2.7222	7.6	(1,1,-3)
32.96	2.7178	25.5	(2,1,0)
32.96	2.7178	25.5	(2,-1,-2)
34.68	2.5865	24.8	(0,0,3)

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Energy Properties

Formation Energy/atom

-0.73401

eV/atom

Energy/atom

-36.39560

eV/atom

Energy above Hull

0.0118

eV/atom

Uncorrected Energy

-36.3956

eV/atom

Volume/atom

26.13

Å³

c/a Ratio

1.3040

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0042

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Yb · 0.286

Element Family

Lanthanide

Solute Fraction

0.714

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3518

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.2387

J/mol·K

Ω Parameter

1.1141

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.276%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4778

smaller = more stable mixing

VEC

8.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-18.589

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9751

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmvn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295383

Reference Citation

The crystal structure and related material properties of TbYb2(YIr)2 were obtained from the Materials Project database (MP-ID: mp-3295383, 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_TbYb2(YIr)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.50017355
_cell_length_b   7.25209262
_cell_length_c   8.47630041
_cell_angle_alpha   97.03311125
_cell_angle_beta   112.54643235
_cell_angle_gamma   89.99999778
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbYb2(YIr)2
_chemical_formula_sum   'Tb2 Yb4 Y4 Ir4'
_cell_volume   365.77450990
_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  0.43099020  0.75000000  0.00000000  1.0
  Tb  Tb1  1  0.56900980  0.25000000  1.00000000  1.0
  Yb  Yb2  1  0.97885873  0.91454068  0.18050056  1.0
  Yb  Yb3  1  0.79835817  0.58545932  0.81949944  1.0
  Yb  Yb4  1  0.02114127  0.08545932  0.81949944  1.0
  Yb  Yb5  1  0.20164183  0.41454068  0.18050056  1.0
  Y  Y6  1  0.65144087  0.82040793  0.43830345  1.0
  Y  Y7  1  0.21313742  0.67959207  0.56169655  1.0
  Y  Y8  1  0.34855913  0.17959207  0.56169655  1.0
  Y  Y9  1  0.78686258  0.32040793  0.43830345  1.0
  Ir  Ir10  1  0.81978351  0.57343908  0.22554234  1.0
  Ir  Ir11  1  0.59424117  0.92656092  0.77445766  1.0
  Ir  Ir12  1  0.18021649  0.42656092  0.77445766  1.0
  Ir  Ir13  1  0.40575883  0.07343908  0.22554234  1.0

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