Tm6Al7Pd16

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3295483 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Tm6Al7Pd16

MP-ID

mp-3295483

Elements

Sites

Density

9.7932

g/cm³

Volume

492.60

Å³

Cell a

8.8649

Cell b

8.8649

Cell c

8.8649

α Angle

120.00

β Angle

90.00

γ Angle

120.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
20.03	4.4324	1.4	(1,-2,1)
24.60	3.6191	42.8	(2,-2,0)
28.48	3.1342	2.9	(0,2,0)
31.10	2.8761	3.1	(2,-2,-1)
31.92	2.8033	8.5	(1,-3,1)
31.92	2.8033	6.0	(3,-1,-1)
35.07	2.5591	23.8	(2,-3,0)
37.27	2.4127	100.0	(1,-3,0)
40.71	2.2162	18.8	(2,-4,2)
40.71	2.2162	94.0	(2,2,-2)
42.67	2.1191	4.4	(2,-4,1)
42.67	2.1191	8.7	(3,-2,-2)
43.30	2.0895	6.0	(0,3,0)
43.30	2.0895	11.9	(3,0,-3)
45.77	1.9822	2.1	(1,-4,1)
45.77	1.9822	6.3	(1,2,1)
47.56	1.9118	5.5	(3,-4,0)
47.56	1.9118	2.8	(4,0,-1)
48.15	1.8900	2.7	(4,0,-2)
52.10	1.7555	5.1	(1,-4,0)
56.37	1.6322	3.5	(2,-5,1)
56.37	1.6322	17.6	(2,3,-1)
58.94	1.5671	7.2	(0,4,0)
60.44	1.5316	2.9	(5,-5,2)

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Energy Properties

Formation Energy/atom

-0.98654

eV/atom

Energy/atom

-22.54579

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.5458

eV/atom

Volume/atom

16.99

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0017

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

Pd · 0.552

Element Family

4d-TM

Solute Fraction

0.448

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9972

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.2906

J/mol·K

Ω Parameter

0.5568

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.155%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3948

smaller = more stable mixing

VEC

8.931

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-23.971

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9077

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmzj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295483

Reference Citation

The crystal structure and related material properties of Tm6Al7Pd16 were obtained from the Materials Project database (MP-ID: mp-3295483, 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_Tm6Al7Pd16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.86484670
_cell_length_b   8.86484766
_cell_length_c   8.86484670
_cell_angle_alpha   120.00000004
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000004
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm6Al7Pd16
_chemical_formula_sum   'Tm6 Al7 Pd16'
_cell_volume   492.60491139
_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
  Tm  Tm0  1  0.28716405  1.00000000  0.28716405  1.0
  Tm  Tm1  1  0.28716405  0.57432811  0.28716405  1.0
  Tm  Tm2  1  0.71283695  0.00000000  0.28716505  1.0
  Tm  Tm3  1  0.71283595  0.00000000  0.71283595  1.0
  Tm  Tm4  1  0.28716505  0.00000000  0.71283695  1.0
  Tm  Tm5  1  0.71283695  0.42567189  0.71283695  1.0
  Al  Al6  1  0.00000000  0.00000000  0.00000000  1.0
  Al  Al7  1  0.50000100  0.00000000  0.00000000  1.0
  Al  Al8  1  0.00000000  0.50000100  0.00000000  1.0
  Al  Al9  1  0.50000100  0.50000100  0.00000000  1.0
  Al  Al10  1  0.00000000  0.00000000  0.50000100  1.0
  Al  Al11  1  0.00000000  0.50000100  0.50000100  1.0
  Al  Al12  1  0.50000100  0.50000100  0.50000100  1.0
  Pd  Pd13  1  0.66391362  0.32782823  0.99174185  1.0
  Pd  Pd14  1  0.35675503  0.23783702  0.11891801  1.0
  Pd  Pd15  1  0.88108199  0.23783702  0.11891801  1.0
  Pd  Pd16  1  0.88108199  0.76216298  0.11891801  1.0
  Pd  Pd17  1  0.66391362  0.32782823  0.33608638  1.0
  Pd  Pd18  1  0.66391362  0.67217177  0.33608638  1.0
  Pd  Pd19  1  0.00825815  0.67217177  0.33608638  1.0
  Pd  Pd20  1  0.11891801  0.23783702  0.35675503  1.0
  Pd  Pd21  1  0.88108199  0.76216298  0.64324497  1.0
  Pd  Pd22  1  0.99174185  0.32782823  0.66391362  1.0
  Pd  Pd23  1  0.33608638  0.32782823  0.66391362  1.0
  Pd  Pd24  1  0.33608638  0.67217177  0.66391362  1.0
  Pd  Pd25  1  0.11891801  0.23783702  0.88108199  1.0
  Pd  Pd26  1  0.11891801  0.76216298  0.88108199  1.0
  Pd  Pd27  1  0.64324497  0.76216298  0.88108199  1.0
  Pd  Pd28  1  0.33608638  0.67217177  0.00825815  1.0

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