Tb2Al9FePt2

高熵材料 HEA

MP-ID: mp-3295254 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Tb2Al9FePt2

MP-ID

mp-3295254

Elements

Sites

Density

7.2909

g/cm³

Volume

458.56

Å³

Cell a

7.5105

Cell b

7.5105

Cell c

9.3691

α Angle

90.00

β Angle

90.00

γ Angle

119.81

Space Group

Cmcm

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
13.59	6.5168	4.1	(1,0,-1,0)
13.63	6.4980	41.0	(1,-1,0,0)
16.57	5.3499	17.3	(1,0,-1,1)
18.94	4.6845	7.9	(0,0,0,2)
23.39	3.8038	24.0	(1,0,-1,2)
23.62	3.7661	10.1	(1,1,-2,0)
23.69	3.7552	22.9	(2,-1,-1,0)
25.49	3.4944	14.8	(1,1,-2,1)
25.56	3.4857	34.1	(2,-1,-1,1)
27.37	3.2584	1.2	(2,0,-2,0)
27.45	3.2490	10.8	(2,-2,0,0)
29.01	3.0776	8.4	(2,0,-2,1)
30.45	2.9352	54.3	(1,1,-2,2)
30.51	2.9300	100.0	(2,-1,-1,2)
31.77	2.8163	4.9	(1,0,-1,3)
33.50	2.6749	22.7	(2,0,-2,2)
33.57	2.6697	1.9	(2,-2,0,2)
36.45	2.4652	12.8	(2,1,-3,0)
37.41	2.4040	19.1	(1,1,-2,3)
37.45	2.4012	40.8	(2,-1,-1,3)
37.73	2.3840	1.6	(2,1,-3,1)
37.81	2.3794	8.1	(3,-1,-2,1)
37.86	2.3767	3.6	(3,-2,-1,1)
38.43	2.3423	37.2	(0,0,0,4)

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Energy Properties

Formation Energy/atom

-0.79430

eV/atom

Energy/atom

-17.96791

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.9679

eV/atom

Volume/atom

16.38

Å³

c/a Ratio

1.2475

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.4737

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001030

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Al · 0.643

Element Family

PostTransition-Noble

Solute Fraction

0.357

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0285

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.5511

J/mol·K

Ω Parameter

0.5716

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.716%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3213

smaller = more stable mixing

VEC

5.214

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-18.755

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7419

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmqo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295254

Reference Citation

The crystal structure and related material properties of Tb2Al9FePt2 were obtained from the Materials Project database (MP-ID: mp-3295254, 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_Tb2Al9FePt2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.51046841
_cell_length_b   7.51046871
_cell_length_c   9.36907434
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.80838359
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb2Al9FePt2
_chemical_formula_sum   'Tb4 Al18 Fe2 Pt4'
_cell_volume   458.56056766
_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  0.99268527  0.66389949  0.25000000  1.0
  Tb  Tb1  1  0.00731473  0.33610051  0.75000000  1.0
  Tb  Tb2  1  0.66389949  0.99268527  0.25000000  1.0
  Tb  Tb3  1  0.33610051  0.00731473  0.75000000  1.0
  Al  Al4  1  0.11287311  0.11287311  0.25000000  1.0
  Al  Al5  1  0.88712689  0.88712689  0.75000000  1.0
  Al  Al6  1  0.00012235  0.32204427  0.07320674  1.0
  Al  Al7  1  0.99987765  0.67795573  0.92679326  1.0
  Al  Al8  1  0.99987765  0.67795573  0.57320674  1.0
  Al  Al9  1  0.32204427  0.00012235  0.42679326  1.0
  Al  Al10  1  0.00012235  0.32204427  0.42679326  1.0
  Al  Al11  1  0.67795573  0.99987765  0.57320674  1.0
  Al  Al12  1  0.67795573  0.99987765  0.92679326  1.0
  Al  Al13  1  0.32204427  0.00012235  0.07320674  1.0
  Al  Al14  1  0.32299575  0.32299575  0.55064872  1.0
  Al  Al15  1  0.67700425  0.67700425  0.44935128  1.0
  Al  Al16  1  0.67700425  0.67700425  0.05064872  1.0
  Al  Al17  1  0.32299575  0.32299575  0.94935128  1.0
  Al  Al18  1  0.33879379  0.54044596  0.25000000  1.0
  Al  Al19  1  0.66120621  0.45955404  0.75000000  1.0
  Al  Al20  1  0.54044596  0.33879379  0.25000000  1.0
  Al  Al21  1  0.45955404  0.66120621  0.75000000  1.0
  Fe  Fe22  1  0.00000000  0.00000000  0.00000000  1.0
  Fe  Fe23  1  0.00000000  0.00000000  0.50000000  1.0
  Pt  Pt24  1  0.67231832  0.32768168  0.00000000  1.0
  Pt  Pt25  1  0.32768168  0.67231832  0.00000000  1.0
  Pt  Pt26  1  0.32768168  0.67231832  0.50000000  1.0
  Pt  Pt27  1  0.67231832  0.32768168  0.50000000  1.0

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