TbDy7(TcB6)4

高熵材料 HEA

MP-ID: mp-3293376 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

TbDy7(TcB6)4

MP-ID

mp-3293376

Elements

Sites

Density

8.3121

g/cm³

Volume

389.14

Å³

Cell a

3.6857

Cell b

9.1559

Cell c

11.5313

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

Bravais Lattice

Stability

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
20.88	4.2550	2.2	(0,2,1)
20.88	4.2548	2.3	(0,2,-1)
24.15	3.6857	100.0	(1,0,0)
24.83	3.5853	1.1	(0,2,2)
24.83	3.5852	1.2	(0,2,-2)
25.13	3.5442	1.5	(0,1,3)
25.13	3.5441	1.5	(0,1,-3)
30.29	2.9504	18.9	(0,3,1)
30.29	2.9503	18.9	(0,3,-1)
30.36	2.9438	17.8	(0,2,3)
30.36	2.9437	17.8	(0,2,-3)
31.02	2.8828	25.3	(0,0,4)
32.13	2.7859	2.5	(1,2,1)
32.13	2.7859	2.6	(1,2,-1)
32.56	2.7498	13.1	(0,1,4)
32.56	2.7497	13.1	(0,1,-4)
33.21	2.6974	12.8	(0,3,2)
33.21	2.6973	12.6	(0,3,-2)
34.91	2.5700	1.3	(1,2,2)
34.91	2.5699	1.3	(1,2,-2)
35.13	2.5547	1.7	(1,1,3)
35.13	2.5547	1.7	(1,1,-3)
37.63	2.3902	4.7	(0,3,3)
37.63	2.3901	4.7	(0,3,-3)

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Energy Properties

Formation Energy/atom

-0.72157

eV/atom

Energy/atom

-15.59019

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.5902

eV/atom

Volume/atom

10.81

Å³

c/a Ratio

3.1286

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0160

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000040

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.667

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9324

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.7521

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

31.166%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3421

smaller = more stable mixing

VEC

4.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6726

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjwi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293376

Reference Citation

The crystal structure and related material properties of TbDy7(TcB6)4 were obtained from the Materials Project database (MP-ID: mp-3293376, 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_TbDy7(TcB6)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.68573887
_cell_length_b   9.15587860
_cell_length_c   11.53132741
_cell_angle_alpha   89.99706574
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbDy7(TcB6)4
_chemical_formula_sum   'Tb1 Dy7 Tc4 B24'
_cell_volume   389.13822263
_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  0.32385626  0.41431615  1.0
  Dy  Dy1  1  0.00000000  0.67604199  0.58573149  1.0
  Dy  Dy2  1  0.00000000  0.82397705  0.08559887  1.0
  Dy  Dy3  1  0.00000000  0.17599658  0.91433306  1.0
  Dy  Dy4  1  0.00000000  0.94214125  0.36851456  1.0
  Dy  Dy5  1  0.00000000  0.05778124  0.63153289  1.0
  Dy  Dy6  1  0.00000000  0.44221855  0.13132048  1.0
  Dy  Dy7  1  0.00000000  0.55785200  0.86866445  1.0
  Tc  Tc8  1  0.00000000  0.63879687  0.32040668  1.0
  Tc  Tc9  1  0.00000000  0.36140606  0.67973776  1.0
  Tc  Tc10  1  0.00000000  0.13846740  0.17932329  1.0
  Tc  Tc11  1  0.00000000  0.86139544  0.82049021  1.0
  B  B12  1  0.50000000  0.55370737  0.43264486  1.0
  B  B13  1  0.50000000  0.44665316  0.56759561  1.0
  B  B14  1  0.50000000  0.05337412  0.06721551  1.0
  B  B15  1  0.50000000  0.94652217  0.93266823  1.0
  B  B16  1  0.50000000  0.74866635  0.41821187  1.0
  B  B17  1  0.50000000  0.25142866  0.58218227  1.0
  B  B18  1  0.50000000  0.24853105  0.08165405  1.0
  B  B19  1  0.50000000  0.75145642  0.91821438  1.0
  B  B20  1  0.50000000  0.79126149  0.26487789  1.0
  B  B21  1  0.50000000  0.20877857  0.73523082  1.0
  B  B22  1  0.50000000  0.29104501  0.23476417  1.0
  B  B23  1  0.50000000  0.70879511  0.76498392  1.0
  B  B24  1  0.50000000  0.63085355  0.18581209  1.0
  B  B25  1  0.50000000  0.36928197  0.81420926  1.0
  B  B26  1  0.50000000  0.13053374  0.31384744  1.0
  B  B27  1  0.50000000  0.86922993  0.68593555  1.0
  B  B28  1  0.50000000  0.98251723  0.21128996  1.0
  B  B29  1  0.50000000  0.01735933  0.78865111  1.0
  B  B30  1  0.50000000  0.48291475  0.28842231  1.0
  B  B31  1  0.50000000  0.51746634  0.71153802  1.0
  B  B32  1  0.50000000  0.59993407  0.02794053  1.0
  B  B33  1  0.50000000  0.40012929  0.97203194  1.0
  B  B34  1  0.50000000  0.09942465  0.47217443  1.0
  B  B35  1  0.50000000  0.90020595  0.52793587  1.0

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