Tm6Ti7Al9Os7

高熵材料 HEA

MP-ID: mp-3295507 · Space group: R3m (#160)

Materials Project API

Basic Information

Formula

Tm6Ti7Al9Os7

MP-ID

mp-3295507

Elements

Sites

Density

9.5186

g/cm³

Volume

509.95

Å³

Cell a

9.0111

Cell b

9.0111

Cell c

9.0111

α Angle

59.37

β Angle

59.37

γ Angle

59.37

Space Group

R3m

Point Group

Crystal System

Trigonal

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
13.97	6.3408	1.7	(1,1,0)
19.71	4.5051	9.5	(2,1,1)
19.90	4.4625	12.5	(1,0,-1)
23.12	3.8470	1.5	(2,2,1)
23.28	3.8204	4.1	(2,1,0)
23.37	3.8072	1.5	(1,1,-1)
24.08	3.6962	3.3	(2,2,2)
24.39	3.6493	8.0	(2,0,0)
28.15	3.1704	100.0	(2,2,0)
30.49	2.9315	6.6	(2,3,2)
30.49	2.9315	3.3	(3,2,2)
30.68	2.9138	12.1	(3,1,1)
30.87	2.8963	18.3	(2,0,-1)
34.37	2.6094	8.9	(3,3,2)
34.71	2.5845	16.2	(3,1,0)
34.82	2.5764	8.7	(2,-1,-1)
36.46	2.4641	6.9	(3,3,3)
36.68	2.4501	5.9	(3,3,1)
36.84	2.4397	8.3	(3,2,0)
36.95	2.4329	22.4	(3,0,0)
40.03	2.2526	75.8	(4,2,2)
40.43	2.2312	77.2	(2,0,-2)
42.07	2.1477	1.3	(4,2,1)
42.78	2.1136	5.6	(4,1,1)

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Energy Properties

Formation Energy/atom

-0.69228

eV/atom

Energy/atom

-25.96042

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.9604

eV/atom

Volume/atom

17.58

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

Al · 0.310

Element Family

PostTransition-Noble

Solute Fraction

0.690

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3753

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.4341

J/mol·K

Ω Parameter

1.1511

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.494%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3308

smaller = more stable mixing

VEC

6.517

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-19.195

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9921

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnah

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295507

Reference Citation

The crystal structure and related material properties of Tm6Ti7Al9Os7 were obtained from the Materials Project database (MP-ID: mp-3295507, 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_Tm6Ti7Al9Os7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.01104530
_cell_length_b   9.01104598
_cell_length_c   9.01104579
_cell_angle_alpha   59.36865930
_cell_angle_beta   59.36865618
_cell_angle_gamma   59.36865697
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm6Ti7Al9Os7
_chemical_formula_sum   'Tm6 Ti7 Al9 Os7'
_cell_volume   509.94645167
_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  0.70620450  0.70620450  0.29168558  1.0
  Tm  Tm1  1  0.29261446  0.71229015  0.29261446  1.0
  Tm  Tm2  1  0.71229015  0.29261446  0.29261446  1.0
  Tm  Tm3  1  0.29261446  0.29261446  0.71229015  1.0
  Tm  Tm4  1  0.70620450  0.29168558  0.70620450  1.0
  Tm  Tm5  1  0.29168558  0.70620450  0.70620450  1.0
  Ti  Ti6  1  0.87983989  0.87983989  0.36044509  1.0
  Ti  Ti7  1  0.87983989  0.36044509  0.87983989  1.0
  Ti  Ti8  1  0.36044509  0.87983989  0.87983989  1.0
  Ti  Ti9  1  0.87802318  0.87802318  0.87802318  1.0
  Ti  Ti10  1  0.12290675  0.12290675  0.63415278  1.0
  Ti  Ti11  1  0.12290675  0.63415278  0.12290675  1.0
  Ti  Ti12  1  0.63415278  0.12290675  0.12290675  1.0
  Al  Al13  1  0.11825591  0.11825591  0.11825591  1.0
  Al  Al14  1  0.66982497  0.66982497  0.99007312  1.0
  Al  Al15  1  0.66982497  0.99007312  0.66982497  1.0
  Al  Al16  1  0.99007312  0.66982497  0.66982497  1.0
  Al  Al17  1  0.66942637  0.66942637  0.66942637  1.0
  Al  Al18  1  0.32912095  0.32912095  0.00950553  1.0
  Al  Al19  1  0.32912095  0.00950553  0.32912095  1.0
  Al  Al20  1  0.00950553  0.32912095  0.32912095  1.0
  Al  Al21  1  0.33263789  0.33263789  0.33263789  1.0
  Os  Os22  1  0.99677073  0.99677073  0.99677073  1.0
  Os  Os23  1  0.00032481  0.00032481  0.50396038  1.0
  Os  Os24  1  0.50053664  0.00002737  0.50053664  1.0
  Os  Os25  1  0.00002737  0.50053664  0.50053664  1.0
  Os  Os26  1  0.50053664  0.50053664  0.00002737  1.0
  Os  Os27  1  0.00032481  0.50396038  0.00032481  1.0
  Os  Os28  1  0.50396038  0.00032481  0.00032481  1.0

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