TbHf2(SnRh)3

高熵材料 HEA

MP-ID: mp-3295888 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

TbHf2(SnRh)3

MP-ID

mp-3295888

Elements

Sites

Density

11.2020

g/cm³

Volume

350.06

Å³

Cell a

7.4443

Cell b

7.4246

Cell c

7.3184

α Angle

90.00

β Angle

90.00

γ Angle

120.07

Space Group

Amm2

Point Group

mm2

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
12.09	7.3184	7.6	(0,0,1)
23.91	3.7221	3.1	(2,-1,0)
23.96	3.7133	3.6	(1,1,0)
23.97	3.7123	3.5	(1,-2,0)
27.69	3.2212	4.7	(2,0,0)
27.70	3.2203	4.8	(2,-2,0)
27.77	3.2127	3.6	(0,2,0)
30.39	2.9417	1.9	(0,2,1)
34.37	2.6094	93.6	(2,-1,2)
34.41	2.6064	100.0	(1,1,2)
34.41	2.6060	99.7	(1,-2,2)
36.84	2.4395	1.9	(0,0,3)
36.89	2.4366	20.4	(3,-1,0)
36.89	2.4363	20.4	(3,-2,0)
36.96	2.4324	17.8	(2,1,0)
36.97	2.4317	17.7	(2,-3,0)
37.00	2.4297	16.8	(1,2,0)
37.01	2.4292	17.0	(1,-3,0)
37.19	2.4179	59.8	(2,0,2)
37.19	2.4175	59.9	(2,-2,2)
37.24	2.4143	64.6	(0,2,2)
42.08	2.1475	42.5	(3,0,0)
42.09	2.1469	42.2	(3,-3,0)
42.19	2.1418	43.0	(0,3,0)

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Energy Properties

Formation Energy/atom

-0.85954

eV/atom

Energy/atom

-30.65693

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-30.6569

eV/atom

Volume/atom

19.45

Å³

c/a Ratio

0.9831

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

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

1.3108

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.8979

J/mol·K

Ω Parameter

1.1874

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.783%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4413

smaller = more stable mixing

VEC

6.222

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-15.161

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9455

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnoy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295888

Reference Citation

The crystal structure and related material properties of TbHf2(SnRh)3 were obtained from the Materials Project database (MP-ID: mp-3295888, 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_TbHf2(SnRh)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.44427041
_cell_length_b   7.42463240
_cell_length_c   7.31842209
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.06918296
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbHf2(SnRh)3
_chemical_formula_sum   'Tb2 Hf4 Sn6 Rh6'
_cell_volume   350.05960489
_cell_formula_units_Z   2
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  0.00287611  0.40635055  0.25000000  1.0
  Tb  Tb1  1  0.59680740  0.59347505  0.25000000  1.0
  Hf  Hf2  1  0.99476193  0.38797256  0.75000000  1.0
  Hf  Hf3  1  0.60670667  0.61218973  0.75000000  1.0
  Hf  Hf4  1  0.39461473  0.00012354  0.75000000  1.0
  Hf  Hf5  1  0.39983948  0.99908724  0.25000000  1.0
  Sn  Sn6  1  0.26878415  0.26813239  0.50953007  1.0
  Sn  Sn7  1  0.00051014  0.73191915  0.50981240  1.0
  Sn  Sn8  1  0.00051014  0.73191915  0.99018760  1.0
  Sn  Sn9  1  0.73063904  0.00005607  0.49482312  1.0
  Sn  Sn10  1  0.73063904  0.00005607  0.00517688  1.0
  Sn  Sn11  1  0.26878415  0.26813239  0.99046993  1.0
  Rh  Rh12  1  0.33438582  0.67340437  0.53455760  1.0
  Rh  Rh13  1  0.66122372  0.32683854  0.53474278  1.0
  Rh  Rh14  1  0.33438582  0.67340437  0.96544240  1.0
  Rh  Rh15  1  0.99453260  0.00024983  0.75000000  1.0
  Rh  Rh16  1  0.01877433  0.99984947  0.25000000  1.0
  Rh  Rh17  1  0.66122372  0.32683854  0.96525722  1.0

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