Yb8YThIr4

高熵材料 HEA

MP-ID: mp-3293805 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

Yb8YThIr4

MP-ID

mp-3293805

Elements

Sites

Density

11.1357

g/cm³

Volume

368.94

Å³

Cell a

6.5271

Cell b

7.3197

Cell c

8.4493

α Angle

97.16

β Angle

112.72

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
11.46	7.7221	14.0	(0,0,1)
12.20	7.2527	6.7	(0,1,0)
14.73	6.0122	3.6	(1,0,-1)
14.73	6.0122	3.6	(1,0,0)
15.59	5.6835	3.8	(0,1,-1)
17.87	4.9627	2.1	(0,1,1)
18.67	4.7531	6.8	(1,1,-1)
19.67	4.5135	100.0	(1,-1,-1)
21.99	4.0421	2.4	(1,0,-2)
23.03	3.8611	6.3	(0,0,2)
24.04	3.7017	5.4	(1,1,-2)
24.04	3.7017	5.4	(1,-1,1)
24.61	3.6169	2.2	(0,1,-2)
25.69	3.4676	3.5	(0,2,-1)
26.36	3.3816	2.8	(1,-1,-2)
28.06	3.1801	43.1	(1,2,-1)
28.57	3.1241	12.9	(0,2,1)
29.43	3.0354	14.5	(1,-2,-1)
29.72	3.0061	6.2	(2,0,-2)
30.03	2.9761	79.7	(2,1,-1)
31.34	2.8539	68.4	(1,2,-2)
31.48	2.8418	46.9	(0,2,-2)
31.61	2.8302	56.1	(2,1,-2)
32.06	2.7920	92.7	(1,0,-3)

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Energy Properties

Formation Energy/atom

-0.74879

eV/atom

Energy/atom

-43.28174

eV/atom

Energy above Hull

0.0234

eV/atom

Uncorrected Energy

-43.2817

eV/atom

Volume/atom

26.35

Å³

c/a Ratio

1.2945

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0743

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000200

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Yb · 0.571

Element Family

Lanthanide

Solute Fraction

0.429

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0547

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7689

J/mol·K

Ω Parameter

3.1870

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.028%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4857

smaller = more stable mixing

VEC

10.929

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.647

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7608

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkmv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293805

Reference Citation

The crystal structure and related material properties of Yb8YThIr4 were obtained from the Materials Project database (MP-ID: mp-3293805, 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_Yb8YThIr4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.52712169
_cell_length_b   7.31972637
_cell_length_c   8.44927826
_cell_angle_alpha   97.15707325
_cell_angle_beta   112.72157069
_cell_angle_gamma   89.99999783
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb8YThIr4
_chemical_formula_sum   'Yb8 Y1 Th1 Ir4'
_cell_volume   368.93826307
_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
  Yb  Yb0  1  0.97851113  0.92062923  0.17367117  1.0
  Yb  Yb1  1  0.80484096  0.57937077  0.82632883  1.0
  Yb  Yb2  1  0.02116896  0.08638006  0.82565851  1.0
  Yb  Yb3  1  0.19551046  0.41361994  0.17434149  1.0
  Yb  Yb4  1  0.64302600  0.82016353  0.44258868  1.0
  Yb  Yb5  1  0.20043532  0.67983647  0.55741132  1.0
  Yb  Yb6  1  0.36166688  0.18011121  0.56575624  1.0
  Yb  Yb7  1  0.79591264  0.31988879  0.43424376  1.0
  Y  Y8  1  0.56702176  0.25000000  1.00000000  1.0
  Th  Th9  1  0.43221101  0.75000000  0.00000000  1.0
  Ir  Ir10  1  0.81227851  0.57867247  0.21114161  1.0
  Ir  Ir11  1  0.60113590  0.92132753  0.78885839  1.0
  Ir  Ir12  1  0.18730399  0.42973571  0.78832951  1.0
  Ir  Ir13  1  0.39897548  0.07026429  0.21167049  1.0

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