Tb4YbIr2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3295837 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

Tb4YbIr2

MP-ID

mp-3295837

Elements

Sites

Density

10.8424

g/cm³

Volume

365.48

Å³

Cell a

6.5124

Cell b

7.2118

Cell c

8.4883

α Angle

96.40

β Angle

112.56

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

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	7.7816	8.7	(0,0,1)
14.75	6.0077	7.9	(1,0,0)
18.84	4.7113	1.7	(1,-1,0)
19.73	4.4999	95.7	(1,1,0)
22.86	3.8908	13.1	(0,0,2)
24.17	3.6824	8.6	(1,-1,1)
24.17	3.6824	8.6	(1,1,-2)
26.12	3.4121	1.8	(0,2,-1)
26.25	3.3953	1.4	(1,1,1)
28.42	3.1401	42.1	(1,-2,0)
28.68	3.1125	9.3	(0,2,1)
29.64	3.0140	13.5	(1,2,0)
29.74	3.0038	4.8	(2,0,0)
29.74	3.0038	4.8	(2,0,-2)
30.15	2.9640	71.0	(2,1,-1)
31.74	2.8196	60.8	(1,-2,1)
31.76	2.8171	67.4	(2,-1,0)
31.86	2.8086	60.1	(0,2,-2)
31.87	2.8084	100.0	(1,0,2)
32.87	2.7250	34.5	(2,1,0)
32.87	2.7250	34.5	(2,-1,-2)
32.97	2.7169	25.4	(1,-1,2)
34.58	2.5939	33.2	(0,0,3)
34.96	2.5668	72.6	(1,2,1)

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Energy Properties

Formation Energy/atom

-0.74198

eV/atom

Energy/atom

-38.76395

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-38.7640

eV/atom

Volume/atom

26.11

Å³

c/a Ratio

1.3034

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0139

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000040

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tb · 0.571

Element Family

Lanthanide

Solute Fraction

0.429

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.752%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4969

smaller = more stable mixing

VEC

9.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnmz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295837

Reference Citation

The crystal structure and related material properties of Tb4YbIr2 were obtained from the Materials Project database (MP-ID: mp-3295837, 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_Tb4YbIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.51242838
_cell_length_b   7.21183668
_cell_length_c   8.48831339
_cell_angle_alpha   96.39847012
_cell_angle_beta   112.55755844
_cell_angle_gamma   90.00000033
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb4YbIr2
_chemical_formula_sum   'Tb8 Yb2 Ir4'
_cell_volume   365.47627774
_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  0.02869104  0.08150973  0.81882983  1.0
  Tb  Tb1  1  0.20986121  0.41849027  0.18117017  1.0
  Tb  Tb2  1  0.64918465  0.82134751  0.43902916  1.0
  Tb  Tb3  1  0.21015549  0.67865249  0.56097084  1.0
  Tb  Tb4  1  0.33609802  0.18248685  0.55878684  1.0
  Tb  Tb5  1  0.77731118  0.31751315  0.44121316  1.0
  Tb  Tb6  1  0.43807089  0.75000000  0.00000000  1.0
  Tb  Tb7  1  0.57774415  0.25000000  0.00000000  1.0
  Yb  Yb8  1  0.97714504  0.91378115  0.18280914  1.0
  Yb  Yb9  1  0.79433590  0.58621885  0.81719086  1.0
  Ir  Ir10  1  0.82832993  0.56739492  0.23075902  1.0
  Ir  Ir11  1  0.59756992  0.93260508  0.76924098  1.0
  Ir  Ir12  1  0.18132155  0.42517194  0.78713951  1.0
  Ir  Ir13  1  0.39418204  0.07482806  0.21286049  1.0

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