Tb10Sn6AsCl

高熵材料 HEA

MP-ID: mp-3294043 · Space group: P-31m (#162)

Materials Project API

Basic Information

Formula

Tb10Sn6AsCl

MP-ID

mp-3294043

Elements

Sites

Density

8.3045

g/cm³

Volume

482.27

Å³

Cell a

9.1042

Cell b

9.1042

Cell c

6.7186

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-31m

Point Group

-3m

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
19.50	4.5521	1.0	(2,-1,-1,0)
22.55	3.9422	1.6	(2,0,-2,0)
23.61	3.7686	1.4	(2,-1,-1,1)
26.53	3.3593	13.1	(0,0,0,2)
28.89	3.0905	10.0	(1,0,-1,2)
29.99	2.9800	13.2	(2,1,-3,0)
29.99	2.9800	6.6	(3,-1,-2,0)
32.88	2.7241	30.6	(1,2,-3,1)
32.88	2.7241	61.2	(3,-1,-2,1)
33.14	2.7030	100.0	(2,-1,-1,2)
34.12	2.6281	55.4	(3,0,-3,0)
35.10	2.5569	2.8	(2,0,-2,2)
39.60	2.2760	1.7	(4,-2,-2,0)
40.46	2.2293	1.3	(3,-1,-2,2)
41.29	2.1868	1.0	(4,-1,-3,0)
41.91	2.1557	3.1	(4,-2,-2,1)
43.52	2.0794	12.5	(4,-1,-3,1)
46.05	1.9711	3.2	(4,0,-4,0)
48.30	1.8843	24.1	(4,-2,-2,2)
49.75	1.8327	1.0	(3,1,-4,2)
51.01	1.7903	26.9	(3,-1,-2,3)
52.38	1.7466	4.2	(2,3,-5,1)
52.38	1.7466	8.4	(5,-2,-3,1)
53.24	1.7205	10.1	(5,-1,-4,0)

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Energy Properties

Formation Energy/atom

-1.13290

eV/atom

Energy/atom

-27.88853

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.8885

eV/atom

Volume/atom

26.79

Å³

c/a Ratio

0.7380

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.8569

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001780

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tb · 0.556

Element Family

Lanthanide

Solute Fraction

0.444

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0139

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4296

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.509%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5783

smaller = more stable mixing

VEC

6.778

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7314

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkvz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294043

Reference Citation

The crystal structure and related material properties of Tb10Sn6AsCl were obtained from the Materials Project database (MP-ID: mp-3294043, 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_Tb10Sn6AsCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.10415777
_cell_length_b   9.10415858
_cell_length_c   6.71864217
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999708
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb10Sn6AsCl
_chemical_formula_sum   'Tb10 Sn6 As1 Cl1'
_cell_volume   482.27166367
_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  0.25170623  0.25170623  0.75607274  1.0
  Tb  Tb1  1  1.00000000  0.74829377  0.75607274  1.0
  Tb  Tb2  1  0.25170623  0.00000000  0.24392726  1.0
  Tb  Tb3  1  0.74829377  0.00000000  0.75607274  1.0
  Tb  Tb4  1  0.33333300  0.66666700  0.50000000  1.0
  Tb  Tb5  1  0.66666700  0.33333300  0.50000000  1.0
  Tb  Tb6  1  0.74829377  0.74829377  0.24392726  1.0
  Tb  Tb7  1  0.00000000  0.25170623  0.24392726  1.0
  Tb  Tb8  1  0.33333300  0.66666700  0.00000000  1.0
  Tb  Tb9  1  0.66666700  0.33333300  0.00000000  1.0
  Sn  Sn10  1  0.60561034  0.00000000  0.25010418  1.0
  Sn  Sn11  1  0.00000000  0.60561034  0.25010418  1.0
  Sn  Sn12  1  0.60561034  0.60561034  0.74989582  1.0
  Sn  Sn13  1  0.39438966  0.39438966  0.25010418  1.0
  Sn  Sn14  1  1.00000000  0.39438966  0.74989582  1.0
  Sn  Sn15  1  0.39438966  0.00000000  0.74989582  1.0
  As  As16  1  0.00000000  0.00000000  0.00000000  1.0
  Cl  Cl17  1  0.00000000  0.00000000  0.50000000  1.0

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