Y5OsRh

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3295779 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

Y5OsRh

MP-ID

mp-3295779

Elements

Sites

Density

6.6533

g/cm³

Volume

368.22

Å³

Cell a

6.4586

Cell b

7.2863

Cell c

8.5187

α Angle

96.47

β Angle

112.27

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
11.31	7.8244	17.4	(0,0,1)
12.24	7.2321	6.6	(0,1,0)
14.84	5.9703	21.2	(1,0,0)
14.84	5.9700	21.2	(1,0,-1)
15.64	5.6660	12.1	(0,1,-1)
17.68	5.0152	14.7	(0,1,1)
18.83	4.7130	3.3	(1,-1,0)
18.83	4.7127	3.3	(1,1,-1)
19.72	4.5025	100.0	(1,1,0)
19.72	4.5025	100.0	(1,-1,-1)
21.90	4.0582	1.8	(1,0,1)
21.90	4.0579	1.8	(1,0,-2)
22.73	3.9122	40.8	(0,0,2)
24.11	3.6915	33.2	(1,-1,1)
24.11	3.6913	33.2	(1,1,-2)
24.52	3.6311	2.7	(0,1,-2)
24.62	3.6160	2.4	(0,2,0)
25.85	3.4462	12.3	(0,2,-1)
27.62	3.2293	5.2	(2,0,-1)
28.25	3.1587	22.2	(1,-2,0)
28.25	3.1586	22.2	(1,2,-1)
28.42	3.1401	2.6	(0,2,1)
29.47	3.0312	7.2	(1,2,0)
29.47	3.0312	7.2	(1,-2,-1)

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Energy Properties

Formation Energy/atom

-0.44517

eV/atom

Energy/atom

-25.97223

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.9722

eV/atom

Volume/atom

26.30

Å³

c/a Ratio

1.3190

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0015

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

Y · 0.714

Element Family

4d-TM

Solute Fraction

0.286

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7963

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.6205

J/mol·K

Ω Parameter

0.3671

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.309%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4613

smaller = more stable mixing

VEC

4.571

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-37.455

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7248

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnkt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295779

Reference Citation

The crystal structure and related material properties of Y5OsRh were obtained from the Materials Project database (MP-ID: mp-3295779, 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_Y5OsRh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.45863615
_cell_length_b   7.28631599
_cell_length_c   8.51867460
_cell_angle_alpha   96.47073543
_cell_angle_beta   112.27232651
_cell_angle_gamma   90.00163017
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y5OsRh
_chemical_formula_sum   'Y10 Os2 Rh2'
_cell_volume   368.21528172
_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  0.98078231  0.91417256  0.18822855  1.0
  Y  Y1  1  0.79250998  0.58587871  0.81176920  1.0
  Y  Y2  1  0.02593954  0.08698047  0.81811113  1.0
  Y  Y3  1  0.20783501  0.41301266  0.18184750  1.0
  Y  Y4  1  0.64687845  0.82064921  0.43441129  1.0
  Y  Y5  1  0.21253996  0.67940963  0.56568569  1.0
  Y  Y6  1  0.34810759  0.18361464  0.56195410  1.0
  Y  Y7  1  0.78612917  0.31634542  0.43810724  1.0
  Y  Y8  1  0.42337637  0.75002046  0.00001812  1.0
  Y  Y9  1  0.57452907  0.24991387  0.99993777  1.0
  Os  Os10  1  0.17481891  0.42607349  0.78227312  1.0
  Os  Os11  1  0.39249761  0.07392789  0.21769074  1.0
  Rh  Rh12  1  0.82752568  0.57502868  0.22098325  1.0
  Rh  Rh13  1  0.60653134  0.92497230  0.77898231  1.0

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