Y9LuIr4

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3295723 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

Y9LuIr4

MP-ID

mp-3295723

Elements

Sites

Density

7.9146

g/cm³

Volume

365.90

Å³

Cell a

8.4976

Cell b

8.4976

Cell c

7.1817

α Angle

83.82

β Angle

83.82

γ Angle

45.27

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
11.36	7.7896	28.1	(1,1,0)
12.41	7.1327	3.4	(0,0,1)
14.69	6.0307	24.1	(1,0,0)
15.84	5.5954	1.7	(1,1,1)
17.81	4.9794	1.2	(1,1,-1)
18.84	4.7113	7.7	(1,0,1)
19.70	4.5061	100.0	(1,0,-1)
22.83	3.8948	16.4	(2,2,0)
24.18	3.6806	49.6	(2,1,1)
24.97	3.5664	1.8	(0,0,2)
26.20	3.4020	3.5	(2,1,-1)
26.24	3.3960	7.6	(1,1,2)
27.27	3.2703	3.9	(1,-1,0)
28.50	3.1323	16.2	(1,0,2)
29.63	3.0154	2.1	(2,0,0)
29.63	3.0154	2.1	(0,2,0)
29.67	3.0108	8.4	(1,0,-2)
30.06	2.9727	25.4	(1,-1,1)
31.69	2.8234	35.0	(2,0,1)
31.81	2.8130	34.7	(3,2,0)
31.83	2.8117	15.0	(2,1,2)
31.99	2.7977	26.3	(2,2,2)
32.76	2.7335	14.8	(2,0,-1)
32.76	2.7335	14.8	(0,2,-1)

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Energy Properties

Formation Energy/atom

-0.72110

eV/atom

Energy/atom

-31.45965

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-31.4597

eV/atom

Volume/atom

26.14

Å³

c/a Ratio

0.8451

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0091

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Y · 0.643

Element Family

4d-TM

Solute Fraction

0.357

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8305

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.9045

J/mol·K

Ω Parameter

0.3428

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.787%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4406

smaller = more stable mixing

VEC

4.643

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-41.825

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7559

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnip

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295723

Reference Citation

The crystal structure and related material properties of Y9LuIr4 were obtained from the Materials Project database (MP-ID: mp-3295723, 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_Y9LuIr4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.49760431
_cell_length_b   8.49760372
_cell_length_c   7.18166335
_cell_angle_alpha   83.82366057
_cell_angle_beta   83.82366283
_cell_angle_gamma   45.26901688
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y9LuIr4
_chemical_formula_sum   'Y9 Lu1 Ir4'
_cell_volume   365.89948531
_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
  Y  Y0  1  0.43048227  0.56951773  0.75000000  1.0
  Y  Y1  1  0.34972526  0.21349410  0.31781456  1.0
  Y  Y2  1  0.20940291  0.97332712  0.08380923  1.0
  Y  Y3  1  0.78888270  0.02855295  0.91886401  1.0
  Y  Y4  1  0.97144705  0.21111730  0.58113599  1.0
  Y  Y5  1  0.65385708  0.78551926  0.68147075  1.0
  Y  Y6  1  0.21448074  0.34614292  0.81852925  1.0
  Y  Y7  1  0.78650590  0.65027474  0.18218544  1.0
  Y  Y8  1  0.02667288  0.79059709  0.41619077  1.0
  Lu  Lu9  1  0.56510400  0.43489600  0.25000000  1.0
  Ir  Ir10  1  0.39253831  0.82313844  0.42612158  1.0
  Ir  Ir11  1  0.17686156  0.60746169  0.07387842  1.0
  Ir  Ir12  1  0.82413434  0.39009600  0.93001915  1.0
  Ir  Ir13  1  0.60990400  0.17586566  0.56998085  1.0

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