Tb5(NdAu5)2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3293290 · Space group: Cmce (#64)

Materials Project API

Basic Information

Formula

Tb5(NdAu5)2

MP-ID

mp-3293290

Elements

Sites

Density

13.2950

g/cm³

Volume

762.58

Å³

Cell a

8.7623

Cell b

8.7623

Cell c

10.4026

α Angle

90.00

β Angle

90.00

γ Angle

107.29

Space Group

Cmce

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
12.54	7.0569	1.6	(1,-1,0)
17.05	5.2013	1.2	(0,0,2)
17.07	5.1940	1.1	(1,1,0)
22.44	3.9625	5.3	(2,-1,1)
24.22	3.6753	5.1	(1,1,2)
27.36	3.2597	1.3	(2,0,2)
30.62	2.9200	1.5	(2,-2,2)
30.63	2.9187	1.8	(3,-1,0)
31.01	2.8839	2.8	(1,1,3)
31.68	2.8241	5.8	(2,1,2)
33.24	2.6957	29.8	(2,-1,3)
33.26	2.6936	30.8	(3,0,1)
33.57	2.6696	6.6	(2,0,3)
34.02	2.6351	7.5	(3,-2,1)
34.49	2.6006	20.6	(0,0,4)
34.54	2.5970	20.1	(2,2,0)
35.26	2.5453	100.0	(3,-1,2)
35.63	2.5197	4.3	(2,2,1)
36.17	2.4834	5.8	(1,0,4)
36.56	2.4578	6.7	(3,0,2)
36.83	2.4402	12.9	(1,-1,4)
36.88	2.4372	12.9	(3,1,0)
37.25	2.4141	19.9	(2,1,3)
37.92	2.3730	2.6	(3,1,1)

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Energy Properties

Formation Energy/atom

-0.95976

eV/atom

Energy/atom

-43.36081

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-43.3608

eV/atom

Volume/atom

22.43

Å³

c/a Ratio

1.1872

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0015

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Au · 0.588

Element Family

5d-TM

Solute Fraction

0.412

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9238

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.6808

J/mol·K

Ω Parameter

0.7087

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.709%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7032

smaller = more stable mixing

VEC

9.471

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-15.369

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8409

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjta

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293290

Reference Citation

The crystal structure and related material properties of Tb5(NdAu5)2 were obtained from the Materials Project database (MP-ID: mp-3293290, 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_Tb5(NdAu5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.76227850
_cell_length_b   8.76227812
_cell_length_c   10.40256477
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   107.29236094
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb5(NdAu5)2
_chemical_formula_sum   'Tb10 Nd4 Au20'
_cell_volume   762.58300991
_cell_formula_units_Z   2
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  0.69498638  0.30501362  0.00000000  1.0
  Tb  Tb1  1  0.30501362  0.69498638  0.00000000  1.0
  Tb  Tb2  1  0.80501362  0.19498638  0.50000000  1.0
  Tb  Tb3  1  0.19498638  0.80501362  0.50000000  1.0
  Tb  Tb4  1  0.00000000  0.00000000  0.00000000  1.0
  Tb  Tb5  1  0.50000000  0.50000000  0.50000000  1.0
  Tb  Tb6  1  0.00290016  0.50290016  0.25000000  1.0
  Tb  Tb7  1  0.99709984  0.49709984  0.75000000  1.0
  Tb  Tb8  1  0.49709984  0.99709984  0.75000000  1.0
  Tb  Tb9  1  0.50290016  0.00290016  0.25000000  1.0
  Nd  Nd10  1  0.30927943  0.30927943  0.19085431  1.0
  Nd  Nd11  1  0.69072057  0.69072057  0.80914569  1.0
  Nd  Nd12  1  0.19072057  0.19072057  0.69085431  1.0
  Nd  Nd13  1  0.80927943  0.80927943  0.30914569  1.0
  Au  Au14  1  0.86022054  0.15250856  0.20788602  1.0
  Au  Au15  1  0.13977946  0.84749144  0.79211398  1.0
  Au  Au16  1  0.63977946  0.34749144  0.70788602  1.0
  Au  Au17  1  0.65250856  0.36022054  0.29211398  1.0
  Au  Au18  1  0.36022054  0.65250856  0.29211398  1.0
  Au  Au19  1  0.34749144  0.63977946  0.70788602  1.0
  Au  Au20  1  0.84749144  0.13977946  0.79211398  1.0
  Au  Au21  1  0.15250856  0.86022054  0.20788602  1.0
  Au  Au22  1  0.93963077  0.64506450  0.00434223  1.0
  Au  Au23  1  0.06036923  0.35493550  0.99565777  1.0
  Au  Au24  1  0.56036923  0.85493550  0.50434223  1.0
  Au  Au25  1  0.14506450  0.43963077  0.49565777  1.0
  Au  Au26  1  0.43963077  0.14506450  0.49565777  1.0
  Au  Au27  1  0.85493550  0.56036923  0.50434223  1.0
  Au  Au28  1  0.35493550  0.06036923  0.99565777  1.0
  Au  Au29  1  0.64506450  0.93963077  0.00434223  1.0
  Au  Au30  1  0.10152591  0.10152591  0.39959447  1.0
  Au  Au31  1  0.89847409  0.89847409  0.60040553  1.0
  Au  Au32  1  0.39847409  0.39847409  0.89959447  1.0
  Au  Au33  1  0.60152591  0.60152591  0.10040553  1.0

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