Y8Tm2Ir3Os

高熵材料 HEA

MP-ID: mp-3295419 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Y8Tm2Ir3Os

MP-ID

mp-3295419

Elements

Sites

Density

8.3052

g/cm³

Volume

363.09

Å³

Cell a

6.4989

Cell b

7.2152

Cell c

8.4313

α Angle

96.40

β Angle

112.31

γ Angle

89.96

Space Group

Point Group

Crystal System

Triclinic

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
11.43	7.7434	94.7	(0,0,1)
14.75	6.0061	40.7	(1,0,0)
14.82	5.9791	39.6	(1,0,-1)
18.85	4.7086	9.0	(1,-1,0)
18.87	4.7017	8.5	(1,1,-1)
19.72	4.5029	84.4	(1,1,0)
19.79	4.4861	82.9	(1,-1,-1)
21.92	4.0547	1.6	(1,0,1)
22.06	4.0298	1.6	(1,0,-2)
22.97	3.8717	20.1	(0,0,2)
24.19	3.6792	53.1	(1,-1,1)
24.30	3.6635	51.8	(1,1,-2)
26.13	3.4105	9.0	(0,2,-1)
26.25	3.3950	1.5	(1,1,1)
26.38	3.3781	1.7	(1,-1,-2)
27.45	3.2494	5.3	(2,0,-1)
28.43	3.1393	20.5	(1,-2,0)
28.43	3.1391	21.7	(1,2,-1)
28.69	3.1112	1.5	(0,2,1)
29.61	3.0165	11.8	(1,2,0)
29.68	3.0098	12.2	(1,-2,-1)
29.75	3.0030	2.3	(2,0,0)
29.89	2.9895	2.6	(2,0,-2)
30.19	2.9607	30.8	(2,1,-1)

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Energy Properties

Formation Energy/atom

-0.63010

eV/atom

Energy/atom

-32.25969

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-32.2597

eV/atom

Volume/atom

25.94

Å³

c/a Ratio

1.2973

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.3379

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000930

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

1.1164

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.2815

J/mol·K

Ω Parameter

0.5651

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.769%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4401

smaller = more stable mixing

VEC

6.071

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-34.671

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8053

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmwx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295419

Reference Citation

The crystal structure and related material properties of Y8Tm2Ir3Os were obtained from the Materials Project database (MP-ID: mp-3295419, 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_Y8Tm2Ir3Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.49890111
_cell_length_b   7.21516001
_cell_length_c   8.43126785
_cell_angle_alpha   96.39848687
_cell_angle_beta   112.31352176
_cell_angle_gamma   89.96336750
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y8Tm2Ir3Os
_chemical_formula_sum   'Y8 Tm2 Ir3 Os1'
_cell_volume   363.09190142
_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  0.97091022  0.91624644  0.18360896  1.0
  Y  Y1  1  0.78967325  0.58258178  0.82151964  1.0
  Y  Y2  1  0.02817620  0.08329031  0.81787825  1.0
  Y  Y3  1  0.21200678  0.41779305  0.18356520  1.0
  Y  Y4  1  0.65310368  0.81741959  0.43733819  1.0
  Y  Y5  1  0.21071184  0.68134100  0.56019510  1.0
  Y  Y6  1  0.34957197  0.18152614  0.56188087  1.0
  Y  Y7  1  0.78750336  0.31989720  0.43695160  1.0
  Tm  Tm8  1  0.43010523  0.75034355  0.00018352  1.0
  Tm  Tm9  1  0.57063232  0.25037794  0.00069680  1.0
  Ir  Ir10  1  0.60547248  0.92845226  0.78413182  1.0
  Ir  Ir11  1  0.17885880  0.42726714  0.78665643  1.0
  Ir  Ir12  1  0.39202793  0.07181184  0.21449964  1.0
  Os  Os13  1  0.82124495  0.57165178  0.21089298  1.0

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