Ce5Hg3Os

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3294609 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Ce5Hg3Os

MP-ID

mp-3294609

Elements

Sites

Density

9.9902

g/cm³

Volume

496.18

Å³

Cell a

9.6884

Cell b

9.6884

Cell c

6.1039

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mcm

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
10.54	8.3904	4.5	(1,0,-1,0)
18.31	4.8442	1.4	(2,-1,-1,0)
21.18	4.1952	14.2	(2,0,-2,0)
23.44	3.7945	2.1	(1,-2,1,1)
23.44	3.7945	4.2	(2,-1,-1,1)
28.14	3.1713	5.1	(3,-1,-2,0)
29.26	3.0519	10.2	(0,0,0,2)
31.80	2.8141	100.0	(3,-1,-2,1)
32.00	2.7968	58.5	(3,0,-3,0)
34.74	2.5822	92.5	(2,-1,-1,2)
36.40	2.4680	3.1	(2,0,-2,2)
37.12	2.4221	5.9	(4,-2,-2,0)
40.05	2.2513	6.3	(4,-2,-2,1)
41.04	2.1990	4.9	(3,-2,-1,2)
41.04	2.1990	4.9	(3,-1,-2,2)
41.53	2.1744	29.1	(4,-1,-3,1)
43.13	2.0976	3.3	(4,-4,0,0)
43.13	2.0976	1.6	(4,0,-4,0)
47.22	1.9249	3.0	(5,-2,-3,0)
47.95	1.8972	6.1	(2,-4,2,2)
47.95	1.8972	12.2	(4,-2,-2,2)
48.53	1.8759	1.0	(2,-1,-1,3)
49.24	1.8505	1.7	(4,-3,-1,2)
49.24	1.8505	1.7	(4,-1,-3,2)

Get direct link

Energy Properties

Formation Energy/atom

-0.35176

eV/atom

Energy/atom

-39.82863

eV/atom

Energy above Hull

0.0317

eV/atom

Uncorrected Energy

-39.8286

eV/atom

Volume/atom

27.57

Å³

c/a Ratio

0.6300

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

12.2850

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.024760

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ce · 0.556

Element Family

Lanthanide

Solute Fraction

0.444

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9369

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.7893

J/mol·K

Ω Parameter

0.3032

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.563%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4657

smaller = more stable mixing

VEC

6.556

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-26.684

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8528

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.482

Family

Ce-rich Multi-Component

Matrix Element

Ce · 0.556

Related Tasks

Related computation task IDs (1)

aaahflrt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294609

Reference Citation

The crystal structure and related material properties of Ce5Hg3Os were obtained from the Materials Project database (MP-ID: mp-3294609, 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_Ce5Hg3Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.68843941
_cell_length_b   9.68844002
_cell_length_c   6.10386724
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000483
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce5Hg3Os
_chemical_formula_sum   'Ce10 Hg6 Os2'
_cell_volume   496.18470451
_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
  Ce  Ce0  1  0.24475312  0.24475312  0.75000000  1.0
  Ce  Ce1  1  0.75524688  0.75524688  0.25000000  1.0
  Ce  Ce2  1  0.24475312  1.00000000  0.25000000  1.0
  Ce  Ce3  1  0.75524688  0.00000000  0.75000000  1.0
  Ce  Ce4  1  0.33333300  0.66666700  0.50000000  1.0
  Ce  Ce5  1  0.66666700  0.33333300  0.50000000  1.0
  Ce  Ce6  1  1.00000000  0.24475312  0.25000000  1.0
  Ce  Ce7  1  0.00000000  0.75524688  0.75000000  1.0
  Ce  Ce8  1  0.33333300  0.66666700  0.00000000  1.0
  Ce  Ce9  1  0.66666700  0.33333300  0.00000000  1.0
  Hg  Hg10  1  0.40572473  0.40572473  0.25000000  1.0
  Hg  Hg11  1  0.59427527  0.59427527  0.75000000  1.0
  Hg  Hg12  1  0.00000000  0.40572473  0.75000000  1.0
  Hg  Hg13  1  0.59427527  1.00000000  0.25000000  1.0
  Hg  Hg14  1  0.40572473  0.00000000  0.75000000  1.0
  Hg  Hg15  1  1.00000000  0.59427527  0.25000000  1.0
  Os  Os16  1  0.00000000  0.00000000  0.00000000  1.0
  Os  Os17  1  0.00000000  0.00000000  0.50000000  1.0

Get direct link