TbAl7Ag5

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3293810 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

TbAl7Ag5

MP-ID

mp-3293810

Elements

Sites

Density

6.5004

g/cm³

Volume

226.62

Å³

Cell a

6.9986

Cell b

6.9987

Cell c

6.9987

α Angle

134.10

β Angle

99.91

γ Angle

97.59

Space Group

Imm2

Point Group

mm2

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
13.74	6.4429	45.1	(0,1,-1)
19.01	4.6676	17.4	(0,0,1)
19.25	4.6106	13.8	(1,1,-1)
19.72	4.5030	54.1	(1,-1,1)
27.19	3.2801	16.5	(0,2,-1)
27.19	3.2801	5.5	(2,0,-1)
27.44	3.2504	47.2	(2,-1,0)
27.69	3.2215	71.1	(0,2,-2)
30.74	2.9090	17.6	(1,2,-2)
31.34	2.8545	2.1	(1,-2,2)
31.34	2.8545	2.1	(2,-1,1)
33.46	2.6782	6.8	(1,2,-1)
34.09	2.6303	21.8	(1,-1,2)
35.73	2.5128	10.0	(0,1,1)
35.73	2.5128	3.3	(2,-1,-1)
38.33	2.3484	100.0	(0,2,0)
38.58	2.3338	30.0	(0,0,2)
38.58	2.3338	30.0	(2,-2,0)
39.07	2.3053	52.4	(2,2,-2)
39.13	2.3018	22.5	(0,3,-2)
39.13	2.3018	22.5	(2,1,0)
39.44	2.2847	27.3	(0,2,-3)
39.44	2.2847	9.1	(3,-1,0)
40.05	2.2515	47.3	(2,-2,2)

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Energy Properties

Formation Energy/atom

-0.19636

eV/atom

Energy/atom

-14.43717

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.4372

eV/atom

Volume/atom

17.43

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

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

Al · 0.538

Element Family

PostTransition-Noble

Solute Fraction

0.462

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8981

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.4671

J/mol·K

Ω Parameter

0.8285

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.780%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2288

smaller = more stable mixing

VEC

6.538

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.941

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8175

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkna

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293810

Reference Citation

The crystal structure and related material properties of TbAl7Ag5 were obtained from the Materials Project database (MP-ID: mp-3293810, 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_TbAl7Ag5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.99864447
_cell_length_b   6.99864578
_cell_length_c   6.99864587
_cell_angle_alpha   134.10121000
_cell_angle_beta   99.90770253
_cell_angle_gamma   97.58578645
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbAl7Ag5
_chemical_formula_sum   'Tb1 Al7 Ag5'
_cell_volume   226.62168956
_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  0.00253618  0.00000000  0.00253618  1.0
  Al  Al1  1  0.35700499  1.00000000  0.35700499  1.0
  Al  Al2  1  0.65050791  0.00000000  0.65050791  1.0
  Al  Al3  1  0.65179972  0.64768545  0.00411526  1.0
  Al  Al4  1  0.35642881  0.35231455  0.00411526  1.0
  Al  Al5  1  0.22241552  0.50000000  0.72241552  1.0
  Al  Al6  1  0.20597672  0.71118962  0.49478810  1.0
  Al  Al7  1  0.78359848  0.28881038  0.49478810  1.0
  Ag  Ag8  1  0.48720622  0.98971227  0.99536392  1.0
  Ag  Ag9  1  0.48720622  0.49184230  0.49749395  1.0
  Ag  Ag10  1  0.00565165  0.50815770  0.99536392  1.0
  Ag  Ag11  1  0.00565165  0.01028773  0.49749395  1.0
  Ag  Ag12  1  0.78401594  0.50000000  0.28401594  1.0

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