Tb7Nd3(InSb)4

高熵材料 HEA

MP-ID: mp-3296049 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Tb7Nd3(InSb)4

MP-ID

mp-3296049

Elements

Sites

Density

7.8206

g/cm³

Volume

529.02

Å³

Cell a

9.1194

Cell b

8.6161

Cell c

8.2268

α Angle

89.78

β Angle

90.08

γ Angle

125.07

Space Group

Point Group

Crystal System

Triclinic

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
11.27	7.8503	16.5	(1,-1,0)
16.03	5.5306	2.6	(1,0,1)
16.04	5.5247	2.4	(1,0,-1)
21.60	4.1133	2.0	(0,0,2)
21.75	4.0858	1.8	(1,1,0)
22.65	3.9252	2.8	(2,-2,0)
23.84	3.7317	1.6	(2,0,0)
24.30	3.6634	22.5	(1,1,1)
24.35	3.6554	21.8	(1,1,-1)
24.70	3.6041	3.7	(1,0,2)
24.72	3.6008	4.6	(1,0,-2)
25.02	3.5588	7.9	(0,1,2)
25.10	3.5473	6.9	(0,1,-2)
25.26	3.5257	3.8	(0,2,0)
26.21	3.3998	2.7	(2,0,1)
26.23	3.3971	2.9	(2,0,-1)
27.49	3.2450	34.0	(0,2,1)
27.56	3.2363	35.8	(0,2,-1)
29.24	3.0538	47.6	(2,-1,-2)
29.28	3.0504	44.9	(2,-1,2)
30.09	2.9698	100.0	(1,-2,-2)
30.21	2.9582	97.5	(1,-2,2)
30.47	2.9339	46.7	(3,-1,0)
30.80	2.9028	64.2	(1,1,2)

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Energy Properties

Formation Energy/atom

-0.96753

eV/atom

Energy/atom

-28.74413

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.7441

eV/atom

Volume/atom

29.39

Å³

c/a Ratio

0.9021

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003780

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tb · 0.389

Element Family

Lanthanide

Solute Fraction

0.611

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3344

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0942

J/mol·K

Ω Parameter

1.0430

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.084%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4093

smaller = more stable mixing

VEC

5.778

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.189

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9626

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnvd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296049

Reference Citation

The crystal structure and related material properties of Tb7Nd3(InSb)4 were obtained from the Materials Project database (MP-ID: mp-3296049, 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_Tb7Nd3(InSb)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.11939517
_cell_length_b   8.61605188
_cell_length_c   8.22675109
_cell_angle_alpha   89.78115253
_cell_angle_beta   90.07578913
_cell_angle_gamma   125.07372855
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb7Nd3(InSb)4
_chemical_formula_sum   'Tb7 Nd3 In4 Sb4'
_cell_volume   529.01983303
_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  0.78445488  0.51969854  0.16051906  1.0
  Tb  Tb1  1  0.54974360  0.83238763  0.17545252  1.0
  Tb  Tb2  1  0.21443470  0.47946503  0.83868002  1.0
  Tb  Tb3  1  0.71625147  0.98216882  0.65958467  1.0
  Tb  Tb4  1  0.28520521  0.02062807  0.33954697  1.0
  Tb  Tb5  1  0.00002995  0.99972972  0.00067786  1.0
  Tb  Tb6  1  0.50072495  0.50150398  0.49987619  1.0
  Nd  Nd7  1  0.05084901  0.34350884  0.32035355  1.0
  Nd  Nd8  1  0.95026548  0.66110761  0.67877427  1.0
  Nd  Nd9  1  0.44845042  0.15899573  0.82180438  1.0
  In  In10  1  0.37360336  0.37623849  0.12764741  1.0
  In  In11  1  0.62667762  0.62647770  0.87309317  1.0
  In  In12  1  0.12567178  0.12543102  0.62614297  1.0
  In  In13  1  0.87154402  0.87582698  0.37048557  1.0
  Sb  Sb14  1  0.80968362  0.21652980  0.97609978  1.0
  Sb  Sb15  1  0.18874233  0.77472952  0.03212298  1.0
  Sb  Sb16  1  0.68518637  0.27958091  0.47359289  1.0
  Sb  Sb17  1  0.31848025  0.72599261  0.52554375  1.0

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