Tb2Mn3Si5

高熵材料 HEA 传统材料 TRA

MP-ID: mp-639228 · Space group: P4/mnc (#128)

Materials Project API

Basic Information

Formula

Tb2Mn3Si5

MP-ID

mp-639228

Elements

Sites

Density

6.6601

g/cm³

Volume

621.41

Å³

Cell a

10.6410

Cell b

10.6410

Cell c

5.4881

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mnc

Point Group

4/mmm

Crystal System

Tetragonal

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
18.19	4.8776	10.7	(1,0,1)
18.65	4.7588	19.5	(2,1,0)
23.65	3.7621	12.5	(2,2,0)
24.76	3.5954	29.8	(2,1,1)
26.49	3.3650	7.7	(3,1,0)
30.28	2.9513	14.1	(3,2,0)
31.18	2.8687	100.0	(3,1,1)
32.63	2.7440	24.7	(0,0,2)
33.69	2.6602	2.7	(4,0,0)
34.51	2.5993	4.1	(3,2,1)
34.76	2.5808	30.6	(4,1,0)
34.80	2.5780	5.9	(1,1,2)
36.86	2.4388	7.6	(2,0,2)
37.81	2.3794	27.1	(4,2,0)
37.85	2.3772	29.4	(2,1,2)
38.55	2.3355	50.3	(4,1,1)
40.70	2.2170	48.5	(2,2,2)
41.36	2.1830	10.3	(4,2,1)
42.48	2.1282	8.5	(4,3,0)
42.51	2.1266	3.9	(3,1,2)
43.36	2.0869	2.3	(5,1,0)
45.12	2.0096	12.3	(3,2,2)
45.73	1.9842	2.7	(5,0,1)
45.93	1.9760	9.0	(5,2,0)

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Energy Properties

Formation Energy/atom

-0.62465

eV/atom

Energy/atom

-15.66182

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.6618

eV/atom

Volume/atom

15.54

Å³

c/a Ratio

0.5158

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.7661

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.009280

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Si · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.500

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0297

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.5605

J/mol·K

Ω Parameter

0.6624

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.814%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3074

smaller = more stable mixing

VEC

5.900

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-21.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9372

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacbawt aaagabwf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-639228

Reference Citation

The crystal structure and related material properties of Tb2Mn3Si5 were obtained from the Materials Project database (MP-ID: mp-639228, 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_Tb2Mn3Si5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.64095294
_cell_length_b   10.64095294
_cell_length_c   5.48808011
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb2Mn3Si5
_chemical_formula_sum   'Tb8 Mn12 Si20'
_cell_volume   621.41464938
_cell_formula_units_Z   4
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  0.07525865  0.23793870  0.00000000  1.0
  Tb  Tb1  1  0.57525865  0.26206130  0.50000000  1.0
  Tb  Tb2  1  0.73793870  0.57525865  0.50000000  1.0
  Tb  Tb3  1  0.92474135  0.76206130  0.00000000  1.0
  Tb  Tb4  1  0.42474135  0.73793870  0.50000000  1.0
  Tb  Tb5  1  0.23793870  0.92474135  0.00000000  1.0
  Tb  Tb6  1  0.76206130  0.07525865  0.00000000  1.0
  Tb  Tb7  1  0.26206130  0.42474135  0.50000000  1.0
  Mn  Mn8  1  0.88186057  0.13995701  0.50000000  1.0
  Mn  Mn9  1  0.61813943  0.63995701  0.00000000  1.0
  Mn  Mn10  1  0.38186057  0.36004299  0.00000000  1.0
  Mn  Mn11  1  0.13995701  0.11813943  0.50000000  1.0
  Mn  Mn12  1  0.63995701  0.38186057  0.00000000  1.0
  Mn  Mn13  1  0.50000000  -0.00000000  0.75000000  1.0
  Mn  Mn14  1  0.36004299  0.61813943  0.00000000  1.0
  Mn  Mn15  1  0.86004299  0.88186057  0.50000000  1.0
  Mn  Mn16  1  0.11813943  0.86004299  0.50000000  1.0
  Mn  Mn17  1  0.50000000  -0.00000000  0.25000000  1.0
  Mn  Mn18  1  0.00000000  0.50000000  0.25000000  1.0
  Mn  Mn19  1  0.00000000  0.50000000  0.75000000  1.0
  Si  Si20  1  0.00000000  -0.00000000  0.75779258  1.0
  Si  Si21  1  0.67533317  0.82466683  0.25000000  1.0
  Si  Si22  1  0.47872826  0.81537087  0.00000000  1.0
  Si  Si23  1  0.81537087  0.52127174  0.00000000  1.0
  Si  Si24  1  0.31537087  0.97872826  0.50000000  1.0
  Si  Si25  1  0.97872826  0.68462913  0.50000000  1.0
  Si  Si26  1  0.18462913  0.47872826  0.00000000  1.0
  Si  Si27  1  0.67533317  0.82466683  0.75000000  1.0
  Si  Si28  1  0.17533317  0.67533317  0.25000000  1.0
  Si  Si29  1  0.02127174  0.31537087  0.50000000  1.0
  Si  Si30  1  0.50000000  0.50000000  0.74220742  1.0
  Si  Si31  1  0.17533317  0.67533317  0.75000000  1.0
  Si  Si32  1  0.32466683  0.17533317  0.75000000  1.0
  Si  Si33  1  0.32466683  0.17533317  0.25000000  1.0
  Si  Si34  1  0.50000000  0.50000000  0.25779258  1.0
  Si  Si35  1  0.52127174  0.18462913  0.00000000  1.0
  Si  Si36  1  0.82466683  0.32466683  0.75000000  1.0
  Si  Si37  1  0.00000000  -0.00000000  0.24220742  1.0
  Si  Si38  1  0.68462913  0.02127174  0.50000000  1.0
  Si  Si39  1  0.82466683  0.32466683  0.25000000  1.0

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