Tb9Sc(SiB4)4

高熵材料 HEA

MP-ID: mp-3295309 · Space group: P4/m (#83)

Materials Project API

Basic Information

Formula

Tb9Sc(SiB4)4

MP-ID

mp-3295309

Elements

Sites

Density

6.9555

g/cm³

Volume

420.32

Å³

Cell a

7.2183

Cell b

7.2183

Cell c

8.0669

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/m

Point Group

4/m

Crystal System

Tetragonal

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
12.26	7.2183	3.7	(1,0,0)
16.48	5.3792	4.3	(1,0,1)
20.59	4.3133	4.4	(1,1,1)
22.04	4.0335	29.1	(0,0,2)
24.67	3.6092	20.5	(2,0,0)
25.29	3.5211	1.7	(1,0,2)
27.07	3.2945	9.9	(2,0,1)
27.63	3.2281	67.1	(2,1,0)
28.20	3.1646	12.3	(1,1,2)
29.81	2.9971	8.6	(2,1,1)
33.31	2.6896	68.2	(2,0,2)
33.32	2.6890	10.8	(0,0,3)
35.16	2.5521	15.8	(2,2,0)
35.62	2.5203	100.0	(2,1,2)
39.48	2.2826	25.8	(3,1,0)
41.10	2.1964	2.3	(3,1,1)
41.89	2.1566	4.1	(2,2,2)
43.82	2.0661	7.7	(2,1,3)
44.95	2.0167	15.0	(0,0,4)
45.30	2.0020	3.9	(3,2,0)
45.67	1.9866	4.1	(3,1,2)
49.22	1.8511	5.2	(2,2,3)
50.92	1.7933	1.4	(3,2,2)
51.94	1.7605	4.0	(2,0,4)

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Energy Properties

Formation Energy/atom

-0.76660

eV/atom

Energy/atom

-15.60237

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.6024

eV/atom

Volume/atom

14.01

Å³

c/a Ratio

1.1176

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0213

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

B · 0.533

Element Family

Metalloid-Nonmetal

Solute Fraction

0.467

Interstitial Fraction

0.667

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0785

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9665

J/mol·K

Ω Parameter

2.8273

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

31.289%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4226

smaller = more stable mixing

VEC

4.933

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.428

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7780

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmsr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295309

Reference Citation

The crystal structure and related material properties of Tb9Sc(SiB4)4 were obtained from the Materials Project database (MP-ID: mp-3295309, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Tb9Sc(SiB4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.21831367
_cell_length_b   7.21831367
_cell_length_c   8.06693226
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb9Sc(SiB4)4
_chemical_formula_sum   'Tb9 Sc1 Si4 B16'
_cell_volume   420.31985929
_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  0.68138335  0.18022912  0.22621508  1.0
  Tb  Tb1  1  0.31861665  0.81977088  0.77378492  1.0
  Tb  Tb2  1  0.31861665  0.81977088  0.22621508  1.0
  Tb  Tb3  1  0.81977088  0.68138335  0.22621508  1.0
  Tb  Tb4  1  0.81977088  0.68138335  0.77378492  1.0
  Tb  Tb5  1  0.68138335  0.18022912  0.77378492  1.0
  Tb  Tb6  1  0.18022912  0.31861665  0.77378492  1.0
  Tb  Tb7  1  0.18022912  0.31861665  0.22621508  1.0
  Tb  Tb8  1  0.50000000  0.50000000  0.50000000  1.0
  Sc  Sc9  1  0.00000000  0.00000000  0.50000000  1.0
  Si  Si10  1  0.10895862  0.62249360  0.50000000  1.0
  Si  Si11  1  0.89104138  0.37750640  0.50000000  1.0
  Si  Si12  1  0.37750640  0.10895862  0.50000000  1.0
  Si  Si13  1  0.62249360  0.89104138  0.50000000  1.0
  B  B14  1  0.17217021  0.03893727  0.00000000  1.0
  B  B15  1  0.82782979  0.96106273  0.00000000  1.0
  B  B16  1  0.96106273  0.17217021  0.00000000  1.0
  B  B17  1  0.32810141  0.53951382  0.00000000  1.0
  B  B18  1  0.03893727  0.82782979  0.00000000  1.0
  B  B19  1  0.67189859  0.46048618  0.00000000  1.0
  B  B20  1  0.53951382  0.67189859  0.00000000  1.0
  B  B21  1  0.46048618  0.32810141  0.00000000  1.0
  B  B22  1  0.09074230  0.59068462  0.00000000  1.0
  B  B23  1  0.90925770  0.40931538  0.00000000  1.0
  B  B24  1  0.40931538  0.09074230  0.00000000  1.0
  B  B25  1  0.59068462  0.90925770  0.00000000  1.0
  B  B26  1  0.00000000  0.00000000  0.16221523  1.0
  B  B27  1  0.00000000  0.00000000  0.83778477  1.0
  B  B28  1  0.50000000  0.50000000  0.83795629  1.0
  B  B29  1  0.50000000  0.50000000  0.16204371  1.0

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