Yb5Ce3(OsC2)4

High-Entropy Materials HEA

MP-ID: mp-3294803 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Yb5Ce3(OsC2)4

MP-ID

mp-3294803

Elements

Sites

Density

10.5641

g/cm³

Volume

336.78

Å³

Cell a

5.1181

Cell b

6.3434

Cell c

10.3736

α Angle

89.62

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

Bravais Lattice

Stability

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
8.52	10.3733	1.9	(0,0,1)
17.10	5.1867	16.6	(0,0,2)
19.34	4.5899	3.5	(1,0,1)
22.07	4.0283	6.5	(0,1,2)
22.21	4.0024	6.4	(0,1,-2)
28.14	3.1716	12.3	(0,2,0)
28.19	3.1654	1.8	(1,1,2)
28.31	3.1528	1.5	(1,1,-2)
29.34	3.0444	4.9	(0,1,3)
29.50	3.0276	5.5	(0,1,-3)
31.22	2.8652	100.0	(1,0,3)
33.01	2.7138	19.3	(0,2,2)
33.21	2.6979	19.7	(0,2,-2)
33.23	2.6959	21.4	(1,2,0)
34.27	2.6165	39.7	(1,1,3)
34.32	2.6128	77.5	(1,2,1)
34.42	2.6058	44.2	(1,1,-3)
34.42	2.6057	67.8	(1,2,-1)
35.07	2.5591	87.6	(2,0,0)
37.38	2.4060	13.8	(0,1,4)
37.56	2.3950	11.2	(0,1,-4)
38.39	2.3450	3.9	(0,2,3)
38.65	2.3297	6.6	(0,2,-3)
39.26	2.2949	4.3	(2,0,2)

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Energy Properties

Formation Energy/atom

-0.42497

eV/atom

Energy/atom

-28.75935

eV/atom

Energy above Hull

0.0103

eV/atom

Uncorrected Energy

-28.7594

eV/atom

Volume/atom

16.84

Å³

c/a Ratio

2.0268

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.3252

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.006900

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

C · 0.400

Element Family

Metalloid-Nonmetal

Solute Fraction

0.600

Interstitial Fraction

0.400

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3195

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.9707

J/mol·K

Ω Parameter

0.8964

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

35.341%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6620

smaller = more stable mixing

VEC

7.150

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-32.123

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9519

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflzf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294803

Reference Citation

The crystal structure and related material properties of Yb5Ce3(OsC2)4 were obtained from the Materials Project database (MP-ID: mp-3294803, 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_Yb5Ce3(OsC2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.11813227
_cell_length_b   6.34335628
_cell_length_c   10.37355211
_cell_angle_alpha   89.62310124
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb5Ce3(OsC2)4
_chemical_formula_sum   'Yb5 Ce3 Os4 C8'
_cell_volume   336.78187237
_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
  Yb  Yb0  1  0.25000000  0.20640896  0.94491218  1.0
  Yb  Yb1  1  0.25000000  0.52822663  0.22871125  1.0
  Yb  Yb2  1  0.75000000  0.46705352  0.77442347  1.0
  Yb  Yb3  1  0.75000000  0.97160118  0.73557270  1.0
  Yb  Yb4  1  0.25000000  0.02949109  0.26253957  1.0
  Ce  Ce5  1  0.25000000  0.70991529  0.55189778  1.0
  Ce  Ce6  1  0.75000000  0.29005260  0.44835858  1.0
  Ce  Ce7  1  0.75000000  0.79583436  0.04933791  1.0
  Os  Os8  1  0.25000000  0.73186276  0.85837919  1.0
  Os  Os9  1  0.75000000  0.27046099  0.14090792  1.0
  Os  Os10  1  0.75000000  0.76967821  0.35340203  1.0
  Os  Os11  1  0.25000000  0.23295603  0.64860804  1.0
  C  C12  1  0.25000000  0.47774311  0.75474612  1.0
  C  C13  1  0.75000000  0.52668143  0.24531714  1.0
  C  C14  1  0.75000000  0.02806870  0.25334136  1.0
  C  C15  1  0.25000000  0.97210434  0.74483637  1.0
  C  C16  1  0.25000000  0.79615889  0.03670568  1.0
  C  C17  1  0.75000000  0.19625967  0.96782587  1.0
  C  C18  1  0.75000000  0.70079887  0.53322891  1.0
  C  C19  1  0.25000000  0.29864538  0.46694894  1.0

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