Tb7Dy(CoB14)2

高熵材料 HEA

MP-ID: mp-3293381 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Tb7Dy(CoB14)2

MP-ID

mp-3293381

Elements

Sites

Density

7.1701

g/cm³

Volume

392.68

Å³

Cell a

7.2271

Cell b

7.2275

Cell c

7.5176

α Angle

90.00

β Angle

90.00

γ Angle

90.04

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
23.67	3.7588	100.0	(0,0,2)
24.64	3.6138	23.7	(0,2,0)
24.64	3.6136	23.6	(2,0,0)
27.59	3.2331	32.8	(1,-2,0)
27.59	3.2329	32.8	(2,-1,0)
27.60	3.2314	32.6	(1,2,0)
27.61	3.2313	32.7	(2,1,0)
30.09	2.9700	3.4	(1,-2,1)
30.09	2.9700	3.3	(2,-1,1)
30.10	2.9687	3.3	(1,2,1)
30.10	2.9687	3.4	(2,1,1)
34.43	2.6051	30.5	(0,2,2)
34.43	2.6050	30.5	(2,0,2)
35.11	2.5561	10.2	(2,-2,0)
35.13	2.5544	10.4	(2,2,0)
36.66	2.4511	38.6	(1,-2,2)
36.66	2.4511	38.6	(2,-1,2)
36.68	2.4504	38.5	(1,2,2)
36.68	2.4503	38.5	(2,1,2)
39.27	2.2942	1.1	(0,3,1)
39.27	2.2941	1.2	(3,0,1)
39.42	2.2860	7.1	(1,-3,0)
39.42	2.2859	7.2	(3,-1,0)
39.43	2.2851	7.1	(1,3,0)

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Energy Properties

Formation Energy/atom

-0.67467

eV/atom

Energy/atom

-13.37817

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.3782

eV/atom

Volume/atom

10.33

Å³

c/a Ratio

1.0402

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.5261

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001340

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.737

Element Family

Metalloid-Nonmetal

Solute Fraction

0.263

Interstitial Fraction

0.737

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7873

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.5459

J/mol·K

Ω Parameter

2.0332

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

31.514%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3749

smaller = more stable mixing

VEC

4.605

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.981

kJ/mol; negative = exothermic mixing

Entropy Norm

0.5679

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjwn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293381

Reference Citation

The crystal structure and related material properties of Tb7Dy(CoB14)2 were obtained from the Materials Project database (MP-ID: mp-3293381, 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_Tb7Dy(CoB14)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.22712910
_cell_length_b   7.22752629
_cell_length_c   7.51759793
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.03695795
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb7Dy(CoB14)2
_chemical_formula_sum   'Tb7 Dy1 Co2 B28'
_cell_volume   392.67612476
_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  0.19291405  0.32922097  0.00000000  1.0
  Tb  Tb1  1  0.67085802  0.19294286  0.00000000  1.0
  Tb  Tb2  1  0.32910381  0.80698131  0.00000000  1.0
  Tb  Tb3  1  0.69311954  0.17095968  0.50000000  1.0
  Tb  Tb4  1  0.30702306  0.82914889  0.50000000  1.0
  Tb  Tb5  1  0.80710914  0.67080989  0.00000000  1.0
  Tb  Tb6  1  0.82913115  0.69293462  0.50000000  1.0
  Dy  Dy7  1  0.17070753  0.30718349  0.50000000  1.0
  Co  Co8  1  0.00007702  0.00014251  0.00000000  1.0
  Co  Co9  1  0.49959287  0.49973727  0.50000000  1.0
  B  B10  1  0.17344486  0.03880638  0.23043520  1.0
  B  B11  1  0.96160895  0.17348114  0.23056171  1.0
  B  B12  1  0.03867810  0.82681674  0.23045289  1.0
  B  B13  1  0.67318052  0.46133245  0.26982473  1.0
  B  B14  1  0.32652379  0.53834418  0.27001180  1.0
  B  B15  1  0.82682142  0.96144661  0.23040244  1.0
  B  B16  1  0.53857117  0.67318768  0.26977447  1.0
  B  B17  1  0.46111029  0.32655013  0.26993971  1.0
  B  B18  1  0.82682142  0.96144661  0.76959756  1.0
  B  B19  1  0.03867810  0.82681674  0.76954711  1.0
  B  B20  1  0.96160895  0.17348114  0.76943829  1.0
  B  B21  1  0.32652379  0.53834418  0.72998820  1.0
  B  B22  1  0.67318052  0.46133245  0.73017527  1.0
  B  B23  1  0.17344486  0.03880638  0.76956480  1.0
  B  B24  1  0.46111029  0.32655013  0.73006029  1.0
  B  B25  1  0.53857117  0.67318768  0.73022553  1.0
  B  B26  1  0.08847578  0.58841120  0.25028731  1.0
  B  B27  1  0.41159035  0.08840669  0.25011141  1.0
  B  B28  1  0.58846042  0.91154021  0.25011100  1.0
  B  B29  1  0.91164733  0.41151994  0.25048203  1.0
  B  B30  1  0.91164733  0.41151994  0.74951797  1.0
  B  B31  1  0.58846042  0.91154021  0.74988900  1.0
  B  B32  1  0.41159035  0.08840669  0.74988859  1.0
  B  B33  1  0.08847578  0.58841120  0.74971269  1.0
  B  B34  1  0.00021322  0.00027149  0.38838067  1.0
  B  B35  1  0.49985770  0.49985594  0.11179162  1.0
  B  B36  1  0.00021322  0.00027149  0.61161933  1.0
  B  B37  1  0.49985770  0.49985594  0.88820838  1.0

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