TbCe3(Si3Au)2

高熵材料 HEA

MP-ID: mp-3251093 · Space group: F222 (#22)

Materials Project API

Basic Information

Formula

TbCe3(Si3Au)2

MP-ID

mp-3251093

Elements

Sites

Density

7.4741

g/cm³

Volume

253.66

Å³

Cell a

8.3405

Cell b

8.2512

Cell c

5.9607

α Angle

69.75

β Angle

68.15

γ Angle

42.11

Space Group

F222

Point Group

222

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
12.39	7.1455	21.1	(1,1,0)
16.12	5.4973	30.7	(1,0,0)
21.54	4.1260	18.4	(0,1,1)
23.92	3.7200	34.9	(2,1,0)
23.92	3.7200	34.9	(1,1,-1)
24.15	3.6855	6.4	(0,1,-1)
24.92	3.5731	21.4	(1,0,-1)
24.92	3.5727	12.1	(2,2,0)
30.01	2.9778	10.5	(1,-1,0)
30.01	2.9778	10.5	(1,1,2)
32.58	2.7486	100.0	(2,0,0)
32.58	2.7486	100.0	(0,0,2)
32.58	2.7485	95.8	(1,2,-1)
33.17	2.7009	4.2	(2,1,-1)
33.67	2.6616	9.9	(1,-1,1)
34.81	2.5771	2.8	(0,2,1)
34.81	2.5771	2.8	(0,1,2)
34.82	2.5768	7.4	(3,2,0)
37.77	2.3818	4.6	(3,3,0)
38.22	2.3549	8.0	(0,2,-1)
38.22	2.3549	8.0	(0,1,-2)
39.24	2.2957	20.3	(1,3,1)
39.39	2.2874	1.7	(3,1,0)
39.39	2.2874	1.7	(1,1,-2)

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Energy Properties

Formation Energy/atom

-0.82219

eV/atom

Energy/atom

-23.95226

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.9523

eV/atom

Volume/atom

21.14

Å³

c/a Ratio

0.7147

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9935

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.007860

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Si · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.500

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1988

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.9672

J/mol·K

Ω Parameter

0.4492

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

20.512%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4997

smaller = more stable mixing

VEC

5.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-32.598

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8648

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahczib

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3251093

Reference Citation

The crystal structure and related material properties of TbCe3(Si3Au)2 were obtained from the Materials Project database (MP-ID: mp-3251093, 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_TbCe3(Si3Au)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.34051794
_cell_length_b   8.25116089
_cell_length_c   5.96070928
_cell_angle_alpha   69.74908509
_cell_angle_beta   68.14585006
_cell_angle_gamma   42.10508215
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbCe3(Si3Au)2
_chemical_formula_sum   'Tb1 Ce3 Si6 Au2'
_cell_volume   253.65833035
_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
  Tb  Tb0  1  0.74999900  0.75000000  0.75000100  1.0
  Ce  Ce1  1  0.24999900  0.25000100  0.25000100  1.0
  Ce  Ce2  1  0.25718366  0.74281534  0.25718466  1.0
  Ce  Ce3  1  0.74281534  0.25718366  0.74281634  1.0
  Si  Si4  1  0.82736348  0.33638508  0.16902230  1.0
  Si  Si5  1  0.66722914  0.16902230  0.33638408  1.0
  Si  Si6  1  0.66296906  0.66296906  0.33703094  1.0
  Si  Si7  1  0.33702994  0.33702994  0.66297006  1.0
  Si  Si8  1  0.33638508  0.82736348  0.66722814  1.0
  Si  Si9  1  0.16902230  0.66722914  0.82736348  1.0
  Au  Au10  1  0.83180415  0.83180415  0.16819585  1.0
  Au  Au11  1  0.16819585  0.16819585  0.83180415  1.0

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