Tb5Yb5(Sn3Cl)2

高熵材料 HEA

MP-ID: mp-3294083 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Tb5Yb5(Sn3Cl)2

MP-ID

mp-3294083

Elements

Sites

Density

8.3917

g/cm³

Volume

483.42

Å³

Cell a

9.0374

Cell b

9.0066

Cell c

6.8657

α Angle

90.00

β Angle

90.00

γ Angle

120.11

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

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
22.75	3.9088	1.2	(2,0,0)
22.75	3.9088	1.2	(2,-2,0)
22.83	3.8955	1.4	(0,2,0)
23.57	3.7745	2.0	(2,-1,1)
23.63	3.7655	2.8	(1,1,1)
25.96	3.4328	25.8	(0,0,2)
28.40	3.1432	13.7	(1,0,2)
28.41	3.1414	7.0	(0,1,2)
30.22	2.9577	12.1	(3,-1,0)
30.29	2.9505	11.5	(2,1,0)
30.34	2.9462	6.7	(1,2,0)
30.34	2.9462	6.7	(1,-3,0)
32.76	2.7335	49.3	(2,-1,2)
32.80	2.7301	100.0	(1,1,2)
32.98	2.7164	50.7	(3,-1,1)
33.05	2.7108	50.0	(2,1,1)
33.09	2.7074	25.2	(1,2,1)
33.09	2.7074	25.2	(1,-3,1)
34.42	2.6059	51.1	(3,0,0)
34.54	2.5970	24.4	(0,3,0)
34.78	2.5794	2.2	(2,0,2)
34.78	2.5794	2.2	(2,-2,2)
34.83	2.5755	1.5	(0,2,2)
40.04	2.2516	1.4	(2,2,0)

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Energy Properties

Formation Energy/atom

-1.05457

eV/atom

Energy/atom

-28.80796

eV/atom

Energy above Hull

0.0085

eV/atom

Uncorrected Energy

-28.8080

eV/atom

Volume/atom

26.86

Å³

c/a Ratio

0.7597

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.4159

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000860

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sn · 0.333

Element Family

PostTransition-Noble

Solute Fraction

0.667

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3220

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.9909

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.784%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6725

smaller = more stable mixing

VEC

8.278

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9536

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkxn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294083

Reference Citation

The crystal structure and related material properties of Tb5Yb5(Sn3Cl)2 were obtained from the Materials Project database (MP-ID: mp-3294083, 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_Tb5Yb5(Sn3Cl)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.03740245
_cell_length_b   9.00657268
_cell_length_c   6.86568356
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.11329055
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb5Yb5(Sn3Cl)2
_chemical_formula_sum   'Tb5 Yb5 Sn6 Cl2'
_cell_volume   483.41561658
_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  0.66843865  0.33461450  0.99832757  1.0
  Tb  Tb1  1  0.33382315  0.66538550  0.50167243  1.0
  Tb  Tb2  1  0.66843865  0.33461450  0.50167243  1.0
  Tb  Tb3  1  0.33382315  0.66538550  0.99832757  1.0
  Tb  Tb4  1  0.25583973  0.00000000  0.25000000  1.0
  Yb  Yb5  1  0.74787798  1.00000000  0.75000000  1.0
  Yb  Yb6  1  0.74781778  0.74832512  0.25000000  1.0
  Yb  Yb7  1  0.99949266  0.25167488  0.25000000  1.0
  Yb  Yb8  1  0.00051351  0.75051952  0.75000000  1.0
  Yb  Yb9  1  0.24999399  0.24948048  0.75000000  1.0
  Sn  Sn10  1  0.60011481  0.59939700  0.75000000  1.0
  Sn  Sn11  1  0.00317843  0.60544825  0.25000000  1.0
  Sn  Sn12  1  0.59946288  1.00000000  0.25000000  1.0
  Sn  Sn13  1  0.39738106  0.00000000  0.75000000  1.0
  Sn  Sn14  1  0.00071781  0.40060300  0.75000000  1.0
  Sn  Sn15  1  0.39773018  0.39455175  0.25000000  1.0
  Cl  Cl16  1  0.99767679  0.00000000  0.49939779  1.0
  Cl  Cl17  1  0.99767679  0.00000000  0.00060221  1.0

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