CeRe3Si2Os

高熵材料 HEA

MP-ID: mp-3251178 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

CeRe3Si2Os

MP-ID

mp-3251178

Elements

Sites

Density

13.5739

g/cm³

Volume

115.62

Å³

Cell a

7.2744

Cell b

7.2744

Cell c

4.0527

α Angle

90.00

β Angle

90.00

γ Angle

147.38

Space Group

Amm2

Point Group

mm2

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
12.68	6.9815	65.0	(1,-1,0)
22.67	3.9219	3.2	(1,0,0)
25.41	3.5050	1.5	(1,-1,1)
25.52	3.4908	2.1	(2,-2,0)
31.75	2.8183	1.6	(1,0,1)
33.89	2.6449	6.5	(2,-2,1)
36.72	2.4476	100.0	(2,-1,1)
38.69	2.3272	10.3	(3,-3,0)
44.33	2.0432	20.1	(1,1,0)
44.72	2.0264	19.6	(0,0,2)
45.25	2.0040	15.9	(2,-3,1)
45.25	2.0040	15.9	(3,-2,1)
46.30	1.9609	2.8	(0,2,0)
46.30	1.9609	2.8	(2,0,0)
46.67	1.9461	5.5	(1,-1,2)
50.94	1.7926	1.5	(3,-4,0)
50.94	1.7926	1.5	(4,-3,0)
52.42	1.7454	4.9	(4,-4,0)
56.10	1.6394	8.7	(4,-3,1)
56.95	1.6169	1.5	(1,-3,1)
56.95	1.6169	1.5	(3,-1,1)
60.28	1.5354	2.9	(2,-4,0)
60.28	1.5354	2.9	(4,-2,0)
60.59	1.5282	5.7	(3,-3,2)

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Energy Properties

Formation Energy/atom

-0.57568

eV/atom

Energy/atom

-37.51929

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-37.5193

eV/atom

Volume/atom

16.52

Å³

c/a Ratio

0.5571

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0028

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Re · 0.429

Element Family

5d-TM

Solute Fraction

0.571

Interstitial Fraction

0.286

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2770

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6173

J/mol·K

Ω Parameter

1.5133

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.272%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3083

smaller = more stable mixing

VEC

5.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-18.167

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9212

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahczli

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3251178

Reference Citation

The crystal structure and related material properties of CeRe3Si2Os were obtained from the Materials Project database (MP-ID: mp-3251178, 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_CeRe3Si2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.27437812
_cell_length_b   7.27437890
_cell_length_c   4.05273326
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   147.37509313
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeRe3Si2Os
_chemical_formula_sum   'Ce1 Re3 Si2 Os1'
_cell_volume   115.62158296
_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
  Ce  Ce0  1  0.99974605  0.00025395  0.00000000  1.0
  Re  Re1  1  0.30682225  0.69317775  0.00000000  1.0
  Re  Re2  1  0.81314584  0.18685416  0.50000000  1.0
  Re  Re3  1  0.69549399  0.30450601  0.00000000  1.0
  Si  Si4  1  0.41325484  0.58674516  0.50000000  1.0
  Si  Si5  1  0.58855728  0.41144272  0.50000000  1.0
  Os  Os6  1  0.18298076  0.81701924  0.50000000  1.0

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