Tb(BeB14)2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3295482 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Tb(BeB14)2

MP-ID

mp-3295482

Elements

Sites

Density

3.2898

g/cm³

Volume

242.11

Å³

Cell a

7.1798

Cell b

7.1797

Cell c

5.7222

α Angle

66.66

β Angle

66.66

γ Angle

92.03

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
13.80	6.4182	100.0	(1,0,0)
17.16	5.1662	13.5	(1,-1,0)
17.72	5.0058	81.2	(1,0,1)
18.88	4.6997	29.4	(0,0,1)
18.96	4.6818	21.5	(1,1,1)
21.70	4.0949	25.5	(1,1,0)
25.62	3.4764	23.1	(1,-1,-1)
25.62	3.4764	23.1	(1,-1,1)
25.68	3.4692	18.3	(0,2,1)
25.68	3.4692	18.3	(2,0,1)
27.80	3.2091	13.9	(2,0,0)
27.80	3.2091	13.9	(0,2,0)
28.10	3.1751	13.6	(1,0,-1)
28.11	3.1748	25.6	(2,-1,0)
28.20	3.1640	20.2	(2,1,1)
30.29	2.9508	11.2	(1,-2,-1)
30.29	2.9508	11.2	(2,-1,1)
31.26	2.8611	9.9	(1,1,2)
33.97	2.6394	17.9	(2,1,0)
34.27	2.6163	12.7	(1,0,2)
34.36	2.6101	14.8	(2,1,2)
34.73	2.5831	2.7	(2,-2,0)
35.88	2.5029	14.2	(0,2,2)
35.88	2.5029	14.2	(2,0,2)

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Energy Properties

Formation Energy/atom

-0.15806

eV/atom

Energy/atom

-8.08065

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-8.0807

eV/atom

Volume/atom

7.81

Å³

c/a Ratio

0.7970

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0022

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

B · 0.903

Element Family

Metalloid-Nonmetal

Solute Fraction

0.097

Interstitial Fraction

0.903

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.3795

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

3.1555

J/mol·K

Ω Parameter

1.4619

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.690%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1977

smaller = more stable mixing

VEC

3.129

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.910

kJ/mol; negative = exothermic mixing

Entropy Norm

0.3455

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmzi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295482

Reference Citation

The crystal structure and related material properties of Tb(BeB14)2 were obtained from the Materials Project database (MP-ID: mp-3295482, 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_Tb(BeB14)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.17974534
_cell_length_b   7.17974475
_cell_length_c   5.72223804
_cell_angle_alpha   66.66019439
_cell_angle_beta   66.66021492
_cell_angle_gamma   92.03399055
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb(BeB14)2
_chemical_formula_sum   'Tb1 Be2 B28'
_cell_volume   242.10819998
_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  0.88398168  0.88398168  0.37115390  1.0
  Be  Be1  1  0.52082277  0.52082277  0.46338591  1.0
  Be  Be2  1  0.24621109  0.24621109  0.30981281  1.0
  B  B3  1  0.41699454  0.73284538  0.18223899  1.0
  B  B4  1  0.57819084  0.25510147  0.83708460  1.0
  B  B5  1  0.25510147  0.57819084  0.83708460  1.0
  B  B6  1  0.73284538  0.41699454  0.18223899  1.0
  B  B7  1  0.69329091  0.85940644  0.98004813  1.0
  B  B8  1  0.30208606  0.12938489  0.03981619  1.0
  B  B9  1  0.12938489  0.30208606  0.03981619  1.0
  B  B10  1  0.85940644  0.69329091  0.98004813  1.0
  B  B11  1  0.52853551  0.86887328  0.30907268  1.0
  B  B12  1  0.46690749  0.11864315  0.21890221  1.0
  B  B13  1  0.11864315  0.46690749  0.21890221  1.0
  B  B14  1  0.86887328  0.52853551  0.30907268  1.0
  B  B15  1  0.46030740  0.11708967  0.71690818  1.0
  B  B16  1  0.52904206  0.86652822  0.80482291  1.0
  B  B17  1  0.86652822  0.52904206  0.80482291  1.0
  B  B18  1  0.11708967  0.46030740  0.71690818  1.0
  B  B19  1  0.71944585  0.09811876  0.00752985  1.0
  B  B20  1  0.27521295  0.88984065  0.33572376  1.0
  B  B21  1  0.88984065  0.27521295  0.33572376  1.0
  B  B22  1  0.09811876  0.71944585  0.00752985  1.0
  B  B23  1  0.27446686  0.89043471  0.01401357  1.0
  B  B24  1  0.71703411  0.09674632  0.68997832  1.0
  B  B25  1  0.09674632  0.71703411  0.68997832  1.0
  B  B26  1  0.89043471  0.27446686  0.01401357  1.0
  B  B27  1  0.28323549  0.46587007  0.38875136  1.0
  B  B28  1  0.69833746  0.51701292  0.65293045  1.0
  B  B29  1  0.51701292  0.69833746  0.65293045  1.0
  B  B30  1  0.46587007  0.28323549  0.38875136  1.0

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