Tb3Sm(ZnPt)4

高熵材料 HEA

MP-ID: mp-3294001 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Tb3Sm(ZnPt)4

MP-ID

mp-3294001

Elements

Sites

Density

11.7632

g/cm³

Volume

235.62

Å³

Cell a

4.0851

Cell b

7.0459

Cell c

8.1861

α Angle

89.78

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

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
21.71	4.0930	5.8	(0,0,2)
25.12	3.5452	26.0	(0,1,2)
25.21	3.5332	25.7	(0,1,-2)
25.28	3.5229	8.4	(0,2,0)
27.47	3.2469	32.2	(1,1,1)
27.51	3.2423	32.2	(1,1,-1)
27.53	3.2406	3.9	(0,2,1)
27.60	3.2314	4.2	(0,2,-1)
33.47	2.6775	33.7	(1,1,2)
33.50	2.6752	12.7	(0,2,2)
33.53	2.6723	35.5	(1,1,-2)
33.59	2.6679	35.8	(1,2,0)
33.63	2.6650	11.2	(0,2,-2)
35.22	2.5479	17.1	(0,1,3)
35.32	2.5412	16.3	(0,1,-3)
35.36	2.5388	95.3	(1,2,1)
35.42	2.5344	100.0	(1,2,-1)
39.72	2.2690	86.0	(1,0,3)
39.89	2.2599	5.7	(0,3,1)
39.98	2.2552	5.7	(0,3,-1)
41.78	2.1618	28.2	(1,1,3)
41.79	2.1613	4.6	(0,2,3)
41.87	2.1578	29.0	(1,1,-3)
41.96	2.1532	3.6	(0,2,-3)

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Energy Properties

Formation Energy/atom

-1.04710

eV/atom

Energy/atom

-31.46422

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-31.4642

eV/atom

Volume/atom

19.63

Å³

c/a Ratio

2.0039

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0013

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zn · 0.333

Element Family

3d-TM

Solute Fraction

0.667

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2861

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6923

J/mol·K

Ω Parameter

1.4958

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.049%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4755

smaller = more stable mixing

VEC

10.083

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.226

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9277

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkuj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294001

Reference Citation

The crystal structure and related material properties of Tb3Sm(ZnPt)4 were obtained from the Materials Project database (MP-ID: mp-3294001, 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_Tb3Sm(ZnPt)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.08504949
_cell_length_b   7.04589173
_cell_length_c   8.18611898
_cell_angle_alpha   89.77739260
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb3Sm(ZnPt)4
_chemical_formula_sum   'Tb3 Sm1 Zn4 Pt4'
_cell_volume   235.61778147
_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  0.25000000  0.04359221  0.31086647  1.0
  Tb  Tb1  1  0.25000000  0.54484744  0.19019602  1.0
  Tb  Tb2  1  0.75000000  0.95560463  0.68810494  1.0
  Sm  Sm3  1  0.75000000  0.45631356  0.81093158  1.0
  Zn  Zn4  1  0.25000000  0.63904420  0.56469453  1.0
  Zn  Zn5  1  0.25000000  0.13524436  0.93574473  1.0
  Zn  Zn6  1  0.75000000  0.36202894  0.43345708  1.0
  Zn  Zn7  1  0.75000000  0.86389529  0.06596685  1.0
  Pt  Pt8  1  0.25000000  0.25013919  0.61595528  1.0
  Pt  Pt9  1  0.25000000  0.75633959  0.88211277  1.0
  Pt  Pt10  1  0.75000000  0.74686331  0.38077383  1.0
  Pt  Pt11  1  0.75000000  0.24608928  0.12119593  1.0

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