Ce3ScTc8

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3293913 · Space group: P3m1 (#156)

Materials Project API

Basic Information

Formula

Ce3ScTc8

MP-ID

mp-3293913

Elements

Sites

Density

9.5803

g/cm³

Volume

216.54

Å³

Cell a

5.1512

Cell b

5.1512

Cell c

9.4230

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P3m1

Point Group

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
9.39	9.4230	6.4	(0,0,0,1)
18.83	4.7115	2.1	(0,0,0,2)
19.90	4.4611	4.8	(1,-1,0,0)
19.90	4.4611	2.4	(1,0,-1,0)
22.05	4.0320	10.8	(1,0,-1,1)
27.54	3.2394	6.7	(1,0,-1,2)
28.42	3.1410	2.3	(0,0,0,3)
34.83	2.5756	36.5	(2,-1,-1,0)
34.94	2.5683	100.0	(1,0,-1,3)
36.15	2.4845	1.1	(1,-2,1,1)
36.15	2.4845	2.2	(2,-1,-1,1)
38.20	2.3558	31.2	(0,0,0,4)
39.89	2.2600	86.0	(2,-1,-1,2)
39.89	2.2600	43.0	(1,1,-2,2)
40.44	2.2305	4.4	(2,-2,0,0)
40.44	2.2305	8.7	(2,0,-2,0)
41.61	2.1706	31.2	(2,-2,0,1)
41.61	2.1706	62.4	(2,0,-2,1)
43.44	2.0832	9.4	(1,-1,0,4)
43.44	2.0832	4.7	(1,0,-1,4)
44.96	2.0160	12.6	(2,-2,0,2)
44.96	2.0160	6.3	(2,0,-2,2)
50.16	1.8186	1.4	(2,-2,0,3)
50.16	1.8186	2.7	(2,0,-2,3)

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Energy Properties

Formation Energy/atom

-0.13054

eV/atom

Energy/atom

-26.10034

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-26.1003

eV/atom

Volume/atom

18.04

Å³

c/a Ratio

1.8293

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0119

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000050

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tc · 0.667

Element Family

4d-TM

Solute Fraction

0.333

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8240

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.8504

J/mol·K

Ω Parameter

18.5870

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.449%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3447

smaller = more stable mixing

VEC

4.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.751

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7500

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkqz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293913

Reference Citation

The crystal structure and related material properties of Ce3ScTc8 were obtained from the Materials Project database (MP-ID: mp-3293913, 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_Ce3ScTc8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.15119416
_cell_length_b   5.15119485
_cell_length_c   9.42303694
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000769
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce3ScTc8
_chemical_formula_sum   'Ce3 Sc1 Tc8'
_cell_volume   216.53962931
_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  0.33333300  0.66666700  0.44354611  1.0
  Ce  Ce1  1  0.66666700  0.33333300  0.55614063  1.0
  Ce  Ce2  1  0.66666700  0.33333300  0.93764133  1.0
  Sc  Sc3  1  0.33333300  0.66666700  0.06938547  1.0
  Tc  Tc4  1  0.00000000  0.00000000  0.49685393  1.0
  Tc  Tc5  1  0.00000000  0.00000000  0.00111818  1.0
  Tc  Tc6  1  0.83031971  0.16968029  0.24356741  1.0
  Tc  Tc7  1  0.83031971  0.66064143  0.24356741  1.0
  Tc  Tc8  1  0.33935857  0.16968029  0.24356741  1.0
  Tc  Tc9  1  0.16938588  0.83061412  0.75487038  1.0
  Tc  Tc10  1  0.16938588  0.33877076  0.75487038  1.0
  Tc  Tc11  1  0.66122924  0.83061412  0.75487038  1.0

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