YTh6Ir2Os

高熵材料 HEA

MP-ID: mp-3295883 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

YTh6Ir2Os

MP-ID

mp-3295883

Elements

Sites

Density

12.3895

g/cm³

Volume

551.07

Å³

Cell a

9.9704

Cell b

10.0021

Cell c

6.3845

α Angle

90.20

β Angle

89.85

γ Angle

120.06

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
10.22	8.6571	13.0	(0,1,0)
10.23	8.6507	3.3	(1,-1,0)
10.25	8.6296	4.1	(1,0,0)
13.87	6.3845	10.4	(0,0,1)
17.23	5.1456	10.7	(1,-1,1)
17.27	5.1348	9.8	(1,0,1)
17.28	5.1320	31.1	(0,1,1)
17.29	5.1302	10.6	(1,0,-1)
17.29	5.1283	9.0	(1,-1,-1)
17.74	5.0010	12.6	(1,-2,0)
17.78	4.9888	11.8	(1,1,0)
17.79	4.9851	1.0	(2,-1,0)
20.52	4.3285	16.7	(0,2,0)
20.53	4.3253	11.2	(2,-2,0)
20.58	4.3148	11.2	(2,0,0)
22.60	3.9341	1.7	(2,-1,1)
22.66	3.9244	1.9	(2,-1,-1)
24.82	3.5870	3.7	(0,2,-1)
24.82	3.5868	1.5	(2,-2,1)
24.88	3.5785	5.4	(0,2,1)
24.90	3.5765	1.4	(2,0,1)
24.91	3.5751	1.5	(2,-2,-1)
24.92	3.5734	1.5	(2,0,-1)
27.24	3.2740	6.6	(1,-3,0)

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Energy Properties

Formation Energy/atom

-0.61785

eV/atom

Energy/atom

-62.50476

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-62.5048

eV/atom

Volume/atom

27.55

Å³

c/a Ratio

0.6404

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0193

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Th · 0.600

Element Family

Actinide

Solute Fraction

0.400

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0889

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0531

J/mol·K

Ω Parameter

3.3889

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.188%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4183

smaller = more stable mixing

VEC

4.100

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.217

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7855

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnot

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295883

Reference Citation

The crystal structure and related material properties of YTh6Ir2Os were obtained from the Materials Project database (MP-ID: mp-3295883, 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_YTh6Ir2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.97035014
_cell_length_b   10.00208627
_cell_length_c   6.38450032
_cell_angle_alpha   90.20132317
_cell_angle_beta   89.85274038
_cell_angle_gamma   120.05671680
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YTh6Ir2Os
_chemical_formula_sum   'Y2 Th12 Ir4 Os2'
_cell_volume   551.07053424
_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
  Y  Y0  1  0.46173743  0.53837862  0.29740097  1.0
  Y  Y1  1  0.07678733  0.53743380  0.29883898  1.0
  Th  Th2  1  0.91903973  0.45902635  0.80492555  1.0
  Th  Th3  1  0.25407415  0.12938752  0.50342686  1.0
  Th  Th4  1  0.54189446  0.08228972  0.79494852  1.0
  Th  Th5  1  0.74726172  0.87336876  0.00559707  1.0
  Th  Th6  1  0.66615698  0.33158778  0.28705298  1.0
  Th  Th7  1  0.12568063  0.86998945  0.00478995  1.0
  Th  Th8  1  0.46097475  0.91833172  0.29388470  1.0
  Th  Th9  1  0.54085181  0.46077971  0.80225865  1.0
  Th  Th10  1  0.87522079  0.12983373  0.50346414  1.0
  Th  Th11  1  0.12524293  0.25554148  0.00553902  1.0
  Th  Th12  1  0.87189544  0.74341563  0.50237532  1.0
  Th  Th13  1  0.33373433  0.66673541  0.77747113  1.0
  Ir  Ir14  1  0.62661933  0.81535791  0.54802755  1.0
  Ir  Ir15  1  0.37261409  0.18783976  0.05166952  1.0
  Ir  Ir16  1  0.18730368  0.37289043  0.55451205  1.0
  Ir  Ir17  1  0.19003005  0.81645014  0.54748718  1.0
  Os  Os18  1  0.81163504  0.62569421  0.04973806  1.0
  Os  Os19  1  0.81124331  0.18566886  0.05059077  1.0

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