Tb3Y2(MnB3)2

高熵材料 HEA

MP-ID: mp-3296018 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Tb3Y2(MnB3)2

MP-ID

mp-3296018

Elements

Sites

Density

6.7181

g/cm³

Volume

204.99

Å³

Cell a

5.4141

Cell b

5.4141

Cell c

8.6591

α Angle

71.78

β Angle

71.78

γ Angle

60.00

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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
19.28	4.6033	7.3	(1,1,1)
20.31	4.3726	1.5	(1,0,1)
22.01	4.0376	26.6	(0,0,2)
24.00	3.7075	45.7	(1,0,-1)
26.45	3.3694	22.5	(1,1,-1)
32.15	2.7845	37.3	(1,0,-2)
33.09	2.7070	50.0	(1,2,1)
33.09	2.7070	100.0	(2,1,1)
33.29	2.6918	4.9	(0,0,3)
34.96	2.5667	2.0	(2,1,0)
34.96	2.5667	3.9	(2,1,2)
35.28	2.5438	51.4	(1,1,-2)
40.10	2.2485	34.2	(2,1,-1)
40.10	2.2485	17.1	(2,1,3)
41.30	2.1863	7.7	(2,2,0)
41.30	2.1863	3.9	(2,0,2)
42.85	2.1103	6.2	(2,0,-1)
44.90	2.0188	14.6	(0,0,4)
46.80	1.9410	12.8	(2,2,-1)
47.64	1.9087	14.8	(2,1,-2)
47.64	1.9087	3.0	(2,1,4)
49.15	1.8538	13.4	(2,0,-2)
49.15	1.8538	6.7	(2,2,4)
53.91	1.7009	1.8	(1,3,0)

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Energy Properties

Formation Energy/atom

-0.48429

eV/atom

Energy/atom

-16.46516

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.4652

eV/atom

Volume/atom

15.77

Å³

c/a Ratio

1.5994

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0146

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.019580

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.462

Element Family

Metalloid-Nonmetal

Solute Fraction

0.538

Interstitial Fraction

0.462

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2712

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.5686

J/mol·K

Ω Parameter

0.8988

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

30.884%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4113

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-23.171

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9170

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnty

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296018

Reference Citation

The crystal structure and related material properties of Tb3Y2(MnB3)2 were obtained from the Materials Project database (MP-ID: mp-3296018, 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_Tb3Y2(MnB3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.41405213
_cell_length_b   5.41405246
_cell_length_c   8.65912369
_cell_angle_alpha   71.78273285
_cell_angle_beta   71.78273535
_cell_angle_gamma   59.99999356
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb3Y2(MnB3)2
_chemical_formula_sum   'Tb3 Y2 Mn2 B6'
_cell_volume   204.98960861
_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  0.00000000  0.00000000  0.00000000  1.0
  Tb  Tb1  1  0.24970120  0.24970120  0.25089640  1.0
  Tb  Tb2  1  0.75029880  0.75029880  0.74910360  1.0
  Y  Y3  1  0.41773161  0.41773161  0.74680418  1.0
  Y  Y4  1  0.58226839  0.58226839  0.25319582  1.0
  Mn  Mn5  1  0.11555022  0.11555022  0.65334933  1.0
  Mn  Mn6  1  0.88444978  0.88444978  0.34665067  1.0
  B  B7  1  0.16588954  0.83411046  0.50000000  1.0
  B  B8  1  0.83411046  0.50000000  0.50000000  1.0
  B  B9  1  0.50000000  0.16588954  0.50000000  1.0
  B  B10  1  0.16588954  0.50000000  0.50000000  1.0
  B  B11  1  0.50000000  0.83411046  0.50000000  1.0
  B  B12  1  0.83411046  0.16588954  0.50000000  1.0

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