Ce(SiTc2)2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3250606 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

Ce(SiTc2)2

MP-ID

mp-3250606

Elements

Sites

Density

8.4508

g/cm³

Volume

115.60

Å³

Cell a

7.1236

Cell b

7.1236

Cell c

4.0972

α Angle

90.00

β Angle

90.00

γ Angle

146.22

Space Group

Cmmm

Point Group

mmm

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
12.99	6.8164	27.2	(1,-1,0)
21.69	4.0972	2.5	(0,0,1)
22.45	3.9605	6.8	(1,0,0)
25.36	3.5116	6.0	(1,-1,1)
26.15	3.4082	6.6	(2,-2,0)
29.18	3.0600	7.2	(2,-1,0)
31.41	2.8476	1.4	(1,0,1)
34.22	2.6202	10.8	(2,-2,1)
36.65	2.4517	100.0	(2,-1,1)
39.58	2.2769	2.9	(2,-3,0)
39.58	2.2769	2.9	(3,-2,0)
39.67	2.2721	7.7	(3,-3,0)
43.74	2.0695	23.0	(1,1,0)
44.21	2.0486	22.3	(0,0,2)
45.58	1.9902	21.1	(3,-2,1)
45.66	1.9870	2.8	(3,-3,1)
45.82	1.9803	2.2	(2,0,0)
46.28	1.9619	2.1	(1,-1,2)
50.13	1.8196	1.7	(1,0,2)
51.67	1.7689	2.0	(3,-1,0)
51.89	1.7622	3.7	(4,-3,0)
52.09	1.7558	2.0	(2,-2,2)
53.79	1.7041	2.2	(4,-4,0)
53.86	1.7023	2.6	(2,-1,2)

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Energy Properties

Formation Energy/atom

-0.56525

eV/atom

Energy/atom

-22.31480

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.3148

eV/atom

Volume/atom

16.51

Å³

c/a Ratio

0.5752

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0031

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tc · 0.571

Element Family

4d-TM

Solute Fraction

0.429

Interstitial Fraction

0.286

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

2.7235

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.410%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2729

smaller = more stable mixing

VEC

4.429

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.903

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcypi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3250606

Reference Citation

The crystal structure and related material properties of Ce(SiTc2)2 were obtained from the Materials Project database (MP-ID: mp-3250606, 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_Ce(SiTc2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.12360393
_cell_length_b   7.12360434
_cell_length_c   4.09718777
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   146.22216946
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce(SiTc2)2
_chemical_formula_sum   'Ce1 Si2 Tc4'
_cell_volume   115.59523626
_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  0.00000000  0.00000000  0.00000000  1.0
  Si  Si1  1  0.41002777  0.58997223  0.50000000  1.0
  Si  Si2  1  0.58997223  0.41002777  0.50000000  1.0
  Tc  Tc3  1  0.19027334  0.80972666  0.50000000  1.0
  Tc  Tc4  1  0.30387361  0.69612639  0.00000000  1.0
  Tc  Tc5  1  0.80972666  0.19027334  0.50000000  1.0
  Tc  Tc6  1  0.69612639  0.30387361  0.00000000  1.0

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