Tb10Sn6PCl

高熵材料 HEA

MP-ID: mp-3294135 · Space group: P-31m (#162)

Materials Project API

Basic Information

Formula

Tb10Sn6PCl

MP-ID

mp-3294135

Elements

Sites

Density

8.2214

g/cm³

Volume

478.27

Å³

Cell a

9.0789

Cell b

9.0789

Cell c

6.7000

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
22.62	3.9313	2.8	(2,0,-2,0)
23.67	3.7581	1.2	(2,-1,-1,1)
26.61	3.3500	15.0	(0,0,0,2)
28.97	3.0819	14.1	(1,0,-1,2)
30.07	2.9718	26.0	(3,-1,-2,0)
32.97	2.7165	100.0	(3,-1,-2,1)
33.24	2.6955	96.6	(2,-1,-1,2)
34.21	2.6209	17.2	(0,3,-3,0)
34.21	2.6209	34.3	(3,0,-3,0)
35.20	2.5498	4.3	(2,0,-2,2)
40.58	2.2231	1.2	(3,-1,-2,2)
41.41	2.1807	1.3	(4,-1,-3,0)
42.03	2.1497	4.2	(4,-2,-2,1)
43.65	2.0736	8.0	(3,1,-4,1)
43.65	2.0736	4.0	(4,-1,-3,1)
46.18	1.9656	1.9	(4,0,-4,0)
48.44	1.8791	15.3	(2,2,-4,2)
48.44	1.8791	7.6	(4,-2,-2,2)
49.90	1.8276	1.4	(4,-1,-3,2)
51.16	1.7854	9.6	(1,2,-3,3)
51.16	1.7854	19.1	(3,-1,-2,3)
52.54	1.7418	8.4	(3,2,-5,1)
52.54	1.7418	4.2	(5,-2,-3,1)
53.40	1.7158	3.5	(1,4,-5,0)

Get direct link

Energy Properties

Formation Energy/atom

-1.15195

eV/atom

Energy/atom

-27.59061

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.5906

eV/atom

Volume/atom

26.57

Å³

c/a Ratio

0.7380

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.8028

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001680

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

0.056

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

4.1901

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.907%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5789

smaller = more stable mixing

VEC

6.889

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.214

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7314

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkzn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294135

Reference Citation

The crystal structure and related material properties of Tb10Sn6PCl were obtained from the Materials Project database (MP-ID: mp-3294135, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Tb10Sn6PCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.07890907
_cell_length_b   9.07891049
_cell_length_c   6.69999489
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999485
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb10Sn6PCl
_chemical_formula_sum   'Tb10 Sn6 P1 Cl1'
_cell_volume   478.26932419
_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  0.24830534  0.24830534  0.76096972  1.0
  Tb  Tb1  1  0.00000000  0.75169466  0.76096972  1.0
  Tb  Tb2  1  0.24830534  0.00000000  0.23903028  1.0
  Tb  Tb3  1  0.75169466  0.00000000  0.76096972  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  0.75169466  0.75169466  0.23903028  1.0
  Tb  Tb7  1  1.00000000  0.24830534  0.23903028  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  0.60473669  0.00000000  0.25018855  1.0
  Sn  Sn11  1  1.00000000  0.60473669  0.25018855  1.0
  Sn  Sn12  1  0.60473669  0.60473669  0.74981145  1.0
  Sn  Sn13  1  0.39526331  0.39526331  0.25018855  1.0
  Sn  Sn14  1  0.00000000  0.39526331  0.74981145  1.0
  Sn  Sn15  1  0.39526331  0.00000000  0.74981145  1.0
  P  P16  1  0.00000000  0.00000000  0.00000000  1.0
  Cl  Cl17  1  0.00000000  0.00000000  0.50000000  1.0

Get direct link