CeSi2Tc3Os

高熵材料 HEA

MP-ID: mp-3250955 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

CeSi2Tc3Os

MP-ID

mp-3250955

Elements

Sites

Density

9.9072

g/cm³

Volume

114.06

Å³

Cell a

7.2256

Cell b

7.2256

Cell c

4.0396

α Angle

90.00

β Angle

90.00

γ Angle

147.26

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
12.77	6.9327	76.8	(1,-1,0)
22.76	3.9077	23.9	(1,0,0)
25.52	3.4903	22.3	(1,-1,1)
25.70	3.4664	8.9	(2,-2,0)
31.86	2.8086	2.6	(0,1,1)
31.86	2.8086	2.6	(1,0,1)
34.08	2.6306	21.6	(2,-2,1)
36.88	2.4370	100.0	(1,-2,1)
36.88	2.4370	100.0	(2,-1,1)
38.98	2.3109	20.7	(3,-3,0)
39.31	2.2922	8.4	(2,-3,0)
39.31	2.2922	8.4	(3,-2,0)
44.49	2.0364	41.4	(1,1,0)
44.88	2.0198	40.3	(0,0,2)
45.20	2.0059	1.2	(3,-3,1)
45.50	1.9936	23.0	(2,-3,1)
45.50	1.9936	23.0	(3,-2,1)
46.48	1.9539	3.1	(0,2,0)
46.48	1.9539	3.1	(2,0,0)
46.85	1.9392	6.1	(1,-1,2)
50.89	1.7943	6.0	(1,0,2)
51.29	1.7813	3.5	(3,-4,0)
51.29	1.7813	3.5	(4,-3,0)
51.99	1.7589	3.4	(0,2,1)

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Energy Properties

Formation Energy/atom

-0.61163

eV/atom

Energy/atom

-26.22125

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-26.2213

eV/atom

Volume/atom

16.29

Å³

c/a Ratio

0.5591

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

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

Tc · 0.429

Element Family

4d-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

2.6950

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.410%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3083

smaller = more stable mixing

VEC

4.857

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.464

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9212

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahczct

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3250955

Reference Citation

The crystal structure and related material properties of CeSi2Tc3Os were obtained from the Materials Project database (MP-ID: mp-3250955, 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_CeSi2Tc3Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.22560462
_cell_length_b   7.22560640
_cell_length_c   4.03958643
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   147.26069739
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeSi2Tc3Os
_chemical_formula_sum   'Ce1 Si2 Tc3 Os1'
_cell_volume   114.06071326
_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  0.00021075  0.99978925  0.00000000  1.0
  Si  Si1  1  0.41233963  0.58766037  0.50000000  1.0
  Si  Si2  1  0.58942169  0.41057831  0.50000000  1.0
  Tc  Tc3  1  0.30599107  0.69400893  0.00000000  1.0
  Tc  Tc4  1  0.81200142  0.18799858  0.50000000  1.0
  Tc  Tc5  1  0.69563573  0.30436427  0.00000000  1.0
  Os  Os6  1  0.18440171  0.81559829  0.50000000  1.0

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