YHo2Si3Os2

高熵材料 HEA

MP-ID: mp-3295829 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

YHo2Si3Os2

MP-ID

mp-3295829

Elements

Sites

Density

9.6500

g/cm³

Volume

304.05

Å³

Cell a

5.7210

Cell b

5.7210

Cell c

13.6580

α Angle

90.00

β Angle

90.00

γ Angle

137.14

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

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
12.96	6.8290	33.8	(0,0,2)
16.65	5.3256	22.6	(1,-1,0)
21.16	4.1995	9.3	(1,-1,2)
22.85	3.8913	22.2	(1,0,0)
22.85	3.8913	22.2	(0,1,0)
25.74	3.4605	3.6	(1,-1,3)
26.10	3.4145	26.6	(0,0,4)
26.36	3.3809	6.4	(1,0,2)
26.36	3.3809	6.4	(0,1,2)
30.21	2.9580	43.2	(1,0,3)
33.77	2.6545	42.4	(2,-1,1)
33.77	2.6545	42.4	(1,-2,1)
34.31	2.6136	29.7	(2,-2,1)
34.96	2.5665	78.1	(1,0,4)
35.69	2.5158	8.4	(2,-1,2)
35.69	2.5158	8.4	(1,-2,2)
36.21	2.4809	4.2	(2,-2,2)
36.99	2.4305	21.1	(1,-1,5)
38.71	2.3262	100.0	(2,-1,3)
39.19	2.2985	48.7	(2,-2,3)
39.59	2.2763	30.2	(0,0,6)
40.34	2.2357	10.5	(1,0,5)
42.63	2.1208	11.1	(2,-1,4)
43.08	2.0998	1.6	(2,-2,4)

Get direct link

Energy Properties

Formation Energy/atom

-0.87194

eV/atom

Energy/atom

-28.16795

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.1680

eV/atom

Volume/atom

19.00

Å³

c/a Ratio

2.3873

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Si · 0.375

Element Family

Metalloid-Nonmetal

Solute Fraction

0.625

Interstitial Fraction

0.375

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3209

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.9819

J/mol·K

Ω Parameter

1.6463

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.335%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4013

smaller = more stable mixing

VEC

6.625

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-14.125

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9528

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnmr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295829

Reference Citation

The crystal structure and related material properties of YHo2Si3Os2 were obtained from the Materials Project database (MP-ID: mp-3295829, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_YHo2Si3Os2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.72101605
_cell_length_b   5.72101542
_cell_length_c   13.65796159
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   137.14300765
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YHo2Si3Os2
_chemical_formula_sum   'Y2 Ho4 Si6 Os4'
_cell_volume   304.05360910
_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  0.64033979  0.35966021  0.25000000  1.0
  Y  Y1  1  0.35966021  0.64033979  0.75000000  1.0
  Ho  Ho2  1  0.92240617  0.07759383  0.11444458  1.0
  Ho  Ho3  1  0.07759383  0.92240617  0.88555542  1.0
  Ho  Ho4  1  0.07759383  0.92240617  0.61444458  1.0
  Ho  Ho5  1  0.92240617  0.07759383  0.38555542  1.0
  Si  Si6  1  0.32603306  0.67396694  0.25000000  1.0
  Si  Si7  1  0.67396694  0.32603306  0.75000000  1.0
  Si  Si8  1  0.61843860  0.38156140  0.03791092  1.0
  Si  Si9  1  0.38156140  0.61843860  0.96208908  1.0
  Si  Si10  1  0.38156140  0.61843860  0.53791092  1.0
  Si  Si11  1  0.61843860  0.38156140  0.46208908  1.0
  Os  Os12  1  0.78724406  0.21275594  0.58169923  1.0
  Os  Os13  1  0.21275594  0.78724406  0.41830077  1.0
  Os  Os14  1  0.21275594  0.78724406  0.08169923  1.0
  Os  Os15  1  0.78724406  0.21275594  0.91830077  1.0

Get direct link