Y8TmThIr4

高熵材料 HEA

MP-ID: mp-3295343 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

Y8TmThIr4

MP-ID

mp-3295343

Elements

Sites

Density

8.4261

g/cm³

Volume

370.71

Å³

Cell a

6.5247

Cell b

7.1861

Cell c

8.6116

α Angle

96.69

β Angle

112.26

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
11.19	7.9064	83.6	(0,0,1)
12.42	7.1290	1.5	(0,1,0)
14.69	6.0314	79.1	(1,0,-1)
15.66	5.6606	1.1	(0,1,-1)
18.81	4.7176	9.0	(1,1,-1)
18.81	4.7176	9.0	(1,-1,0)
19.73	4.4993	100.0	(1,1,0)
21.67	4.1002	6.6	(1,0,-2)
22.49	3.9532	10.9	(0,0,2)
23.95	3.7149	41.3	(1,1,-2)
23.95	3.7149	41.3	(1,-1,1)
26.10	3.4145	3.6	(0,2,-1)
26.11	3.4128	2.0	(1,-1,-2)
27.34	3.2624	1.7	(2,0,-1)
28.47	3.1353	31.8	(1,2,-1)
28.74	3.1064	1.9	(0,2,1)
29.62	3.0157	1.2	(2,0,-2)
29.62	3.0157	1.2	(2,0,0)
29.72	3.0061	21.8	(1,2,0)
30.13	2.9665	45.3	(2,1,-1)
31.43	2.8459	61.9	(1,0,-3)
31.61	2.8308	11.9	(1,2,-2)
31.61	2.8303	50.2	(0,2,-2)
31.66	2.8265	33.5	(2,1,-2)

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Energy Properties

Formation Energy/atom

-0.72461

eV/atom

Energy/atom

-35.04908

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-35.0491

eV/atom

Volume/atom

26.48

Å³

c/a Ratio

1.3198

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.2526

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000680

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Y · 0.571

Element Family

4d-TM

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

0.4933

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.787%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4382

smaller = more stable mixing

VEC

5.357

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-37.178

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7608

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmtz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295343

Reference Citation

The crystal structure and related material properties of Y8TmThIr4 were obtained from the Materials Project database (MP-ID: mp-3295343, 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_Y8TmThIr4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.52469837
_cell_length_b   7.18612571
_cell_length_c   8.61155693
_cell_angle_alpha   96.68655913
_cell_angle_beta   112.26147481
_cell_angle_gamma   89.99999500
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y8TmThIr4
_chemical_formula_sum   'Y8 Tm1 Th1 Ir4'
_cell_volume   370.70797607
_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  0.97347983  0.92238374  0.18632495  1.0
  Y  Y1  1  0.78715388  0.57761626  0.81367505  1.0
  Y  Y2  1  0.01983585  0.08778459  0.81369152  1.0
  Y  Y3  1  0.20614633  0.41221541  0.18630848  1.0
  Y  Y4  1  0.66004391  0.81630922  0.44412102  1.0
  Y  Y5  1  0.21592189  0.68369078  0.55587898  1.0
  Y  Y6  1  0.35341382  0.18255661  0.56465835  1.0
  Y  Y7  1  0.78875448  0.31744339  0.43534165  1.0
  Tm  Tm8  1  0.56434776  0.25000000  0.00000000  1.0
  Th  Th9  1  0.42655355  0.75000000  1.00000000  1.0
  Ir  Ir10  1  0.81862556  0.57240801  0.21238285  1.0
  Ir  Ir11  1  0.60624272  0.92759199  0.78761715  1.0
  Ir  Ir12  1  0.18178801  0.43246871  0.78409561  1.0
  Ir  Ir13  1  0.39769240  0.06753129  0.21590439  1.0

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