TbNdReB6

高熵材料 HEA

MP-ID: mp-3295202 · Space group: Pbam (#55)

Materials Project API

Basic Information

Formula

TbNdReB6

MP-ID

mp-3295202

Elements

Sites

Density

9.0510

g/cm³

Volume

406.74

Å³

Cell a

3.7446

Cell b

9.2672

Cell c

11.7209

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pbam

Point Group

mmm

Crystal System

Orthorhombic

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
15.12	5.8605	7.0	(0,0,2)
17.91	4.9532	6.4	(0,1,2)
20.61	4.3091	1.7	(0,2,1)
23.76	3.7446	100.0	(1,0,0)
28.28	3.1555	2.4	(1,0,2)
29.91	2.9871	31.6	(0,3,1)
29.91	2.9870	2.4	(1,1,2)
29.91	2.9869	28.2	(0,2,3)
30.51	2.9302	18.6	(0,0,4)
32.03	2.7939	30.9	(0,1,4)
32.77	2.7327	24.0	(0,3,2)
34.39	2.6081	1.0	(1,2,2)
36.27	2.4766	1.3	(0,2,4)
37.10	2.4232	14.8	(0,3,3)
38.55	2.3351	38.2	(1,3,1)
38.56	2.3350	34.7	(1,2,3)
38.87	2.3168	5.3	(0,4,0)
39.03	2.3077	23.2	(1,0,4)
39.66	2.2728	2.5	(0,4,1)
39.66	2.2726	3.6	(0,1,5)
40.27	2.2393	39.0	(1,1,4)
40.88	2.2074	31.3	(1,3,2)
41.93	2.1545	1.8	(0,4,2)
42.52	2.1259	1.8	(0,3,4)

Get direct link

Energy Properties

Formation Energy/atom

-0.61910

eV/atom

Energy/atom

-18.07834

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.0783

eV/atom

Volume/atom

11.30

Å³

c/a Ratio

3.1301

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0088

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

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

1.0027

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.3366

J/mol·K

Ω Parameter

1.6153

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

32.645%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3768

smaller = more stable mixing

VEC

4.111

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.744

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7233

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmoo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295202

Reference Citation

The crystal structure and related material properties of TbNdReB6 were obtained from the Materials Project database (MP-ID: mp-3295202, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_TbNdReB6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.74457692
_cell_length_b   9.26717735
_cell_length_c   11.72093150
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbNdReB6
_chemical_formula_sum   'Tb4 Nd4 Re4 B24'
_cell_volume   406.73576142
_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  0.00000000  0.94198745  0.36819340  1.0
  Tb  Tb1  1  0.00000000  0.05801255  0.63180660  1.0
  Tb  Tb2  1  0.00000000  0.44198745  0.13180660  1.0
  Tb  Tb3  1  0.00000000  0.55801255  0.86819340  1.0
  Nd  Nd4  1  0.00000000  0.32342802  0.41455103  1.0
  Nd  Nd5  1  0.00000000  0.67657198  0.58544897  1.0
  Nd  Nd6  1  0.00000000  0.82342802  0.08544897  1.0
  Nd  Nd7  1  0.00000000  0.17657198  0.91455103  1.0
  Re  Re8  1  0.00000000  0.63874295  0.31946713  1.0
  Re  Re9  1  0.00000000  0.36125705  0.68053287  1.0
  Re  Re10  1  0.00000000  0.13874295  0.18053287  1.0
  Re  Re11  1  0.00000000  0.86125705  0.81946713  1.0
  B  B12  1  0.50000000  0.55500709  0.43039273  1.0
  B  B13  1  0.50000000  0.44499291  0.56960727  1.0
  B  B14  1  0.50000000  0.05500709  0.06960727  1.0
  B  B15  1  0.50000000  0.94499291  0.93039273  1.0
  B  B16  1  0.50000000  0.74865471  0.41528791  1.0
  B  B17  1  0.50000000  0.25134529  0.58471209  1.0
  B  B18  1  0.50000000  0.24865471  0.08471209  1.0
  B  B19  1  0.50000000  0.75134529  0.91528791  1.0
  B  B20  1  0.50000000  0.78996500  0.26575983  1.0
  B  B21  1  0.50000000  0.21003500  0.73424017  1.0
  B  B22  1  0.50000000  0.28996500  0.23424017  1.0
  B  B23  1  0.50000000  0.71003500  0.76575983  1.0
  B  B24  1  0.50000000  0.62945351  0.18697868  1.0
  B  B25  1  0.50000000  0.37054649  0.81302132  1.0
  B  B26  1  0.50000000  0.12945351  0.31302132  1.0
  B  B27  1  0.50000000  0.87054649  0.68697868  1.0
  B  B28  1  0.50000000  0.98453083  0.21247086  1.0
  B  B29  1  0.50000000  0.01546917  0.78752914  1.0
  B  B30  1  0.50000000  0.48453083  0.28752914  1.0
  B  B31  1  0.50000000  0.51546917  0.71247086  1.0
  B  B32  1  0.50000000  0.59579786  0.02662710  1.0
  B  B33  1  0.50000000  0.40420214  0.97337290  1.0
  B  B34  1  0.50000000  0.09579786  0.47337290  1.0
  B  B35  1  0.50000000  0.90420214  0.52662710  1.0

Get direct link