CeHoTc3Os

High-Entropy Materials HEA

MP-ID: mp-3294844 · Space group: P-3m1 (#164)

Materials Project API

Basic Information

Formula

CeHoTc3Os

MP-ID

mp-3294844

Elements

Sites

Density

12.0310

g/cm³

Volume

217.87

Å³

Cell a

5.1901

Cell b

5.1901

Cell c

9.3395

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-3m1

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

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
9.47	9.3395	2.1	(0,0,0,1)
19.00	4.6697	6.0	(0,0,0,2)
19.75	4.4948	10.7	(1,0,-1,0)
27.54	3.2384	2.0	(1,0,-1,2)
34.56	2.5951	43.0	(2,-1,-1,0)
34.56	2.5951	21.5	(1,1,-2,0)
35.06	2.5592	88.3	(1,0,-1,3)
38.56	2.3349	27.0	(0,0,0,4)
39.74	2.2683	100.0	(2,-1,-1,2)
39.74	2.2683	50.0	(1,1,-2,2)
40.12	2.2474	1.2	(2,-2,0,0)
40.12	2.2474	2.5	(2,0,-2,0)
41.32	2.1850	22.3	(2,-2,0,1)
41.32	2.1850	44.5	(2,0,-2,1)
43.69	2.0720	14.9	(1,0,-1,4)
43.69	2.0720	7.5	(0,1,-1,4)
44.75	2.0251	7.4	(2,-2,0,2)
44.75	2.0251	14.7	(2,0,-2,2)
52.74	1.7357	3.0	(2,-1,-1,4)
53.10	1.7249	6.5	(1,0,-1,5)
59.37	1.5566	2.6	(0,0,0,6)
61.93	1.4983	4.1	(3,-3,0,0)
61.93	1.4983	4.1	(3,0,-3,0)
61.93	1.4983	4.1	(0,3,-3,0)

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Energy Properties

Formation Energy/atom

-0.24596

eV/atom

Energy/atom

-32.67949

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-32.6795

eV/atom

Volume/atom

18.16

Å³

c/a Ratio

1.7995

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0011

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tc · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2425

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.3298

J/mol·K

Ω Parameter

8.1926

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.272%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3930

smaller = more stable mixing

VEC

6.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.816

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8962

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmau

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294844

Reference Citation

The crystal structure and related material properties of CeHoTc3Os were obtained from the Materials Project database (MP-ID: mp-3294844, 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_CeHoTc3Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19011389
_cell_length_b   5.19011370
_cell_length_c   9.33945664
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001349
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeHoTc3Os
_chemical_formula_sum   'Ce2 Ho2 Tc6 Os2'
_cell_volume   217.87426882
_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  0.33333300  0.66666700  0.44368209  1.0
  Ce  Ce1  1  0.66666700  0.33333300  0.55631791  1.0
  Ho  Ho2  1  0.66666700  0.33333300  0.93663664  1.0
  Ho  Ho3  1  0.33333300  0.66666700  0.06336336  1.0
  Tc  Tc4  1  0.83037958  0.16962042  0.24545700  1.0
  Tc  Tc5  1  0.83037958  0.66076116  0.24545700  1.0
  Tc  Tc6  1  0.33923884  0.16962042  0.24545700  1.0
  Tc  Tc7  1  0.16962042  0.83037958  0.75454300  1.0
  Tc  Tc8  1  0.16962042  0.33923884  0.75454300  1.0
  Tc  Tc9  1  0.66076116  0.83037958  0.75454300  1.0
  Os  Os10  1  0.00000000  0.00000000  0.50000000  1.0
  Os  Os11  1  0.00000000  0.00000000  0.00000000  1.0

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