Tm2Lu2AlOs7

高熵材料 HEA

MP-ID: mp-3296012 · Space group: P-3m1 (#164)

Materials Project API

Basic Information

Formula

Tm2Lu2AlOs7

MP-ID

mp-3296012

Elements

Sites

Density

16.2752

g/cm³

Volume

208.79

Å³

Cell a

5.3010

Cell b

5.3010

Cell c

8.5796

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-3m1

Point Group

-3m

Crystal System

Trigonal

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
10.31	8.5796	7.2	(0,0,0,1)
20.71	4.2898	17.1	(0,0,0,2)
21.96	4.0478	15.7	(1,0,-1,1)
28.48	3.1344	5.7	(1,0,-1,2)
31.28	2.8599	1.8	(0,0,0,3)
33.82	2.6505	13.9	(1,1,-2,0)
33.82	2.6505	6.9	(2,-1,-1,0)
35.45	2.5324	2.3	(1,1,-2,1)
35.45	2.5324	1.1	(2,-1,-1,1)
37.03	2.4274	100.0	(1,0,-1,3)
39.25	2.2954	7.8	(0,2,-2,0)
39.25	2.2954	15.7	(2,0,-2,0)
39.99	2.2548	67.7	(1,1,-2,2)
39.99	2.2548	33.9	(2,-1,-1,2)
40.69	2.2174	44.9	(0,2,-2,1)
40.69	2.2174	89.8	(2,0,-2,1)
42.13	2.1449	21.3	(0,0,0,4)
44.78	2.0239	6.9	(0,2,-2,2)
44.78	2.0239	6.9	(2,0,-2,2)
44.78	2.0239	6.9	(2,-2,0,2)
46.73	1.9440	1.2	(1,1,-2,3)
46.75	1.9433	3.3	(0,1,-1,4)
46.75	1.9433	6.5	(1,0,-1,4)
51.02	1.7901	2.8	(0,2,-2,3)

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Energy Properties

Formation Energy/atom

-0.52199

eV/atom

Energy/atom

-44.19121

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-44.1912

eV/atom

Volume/atom

17.40

Å³

c/a Ratio

1.6185

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0011

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Os · 0.583

Element Family

5d-TM

Solute Fraction

0.417

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1187

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3012

J/mol·K

Ω Parameter

19.8419

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.424%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4384

smaller = more stable mixing

VEC

7.417

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.233

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8070

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnts

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296012

Reference Citation

The crystal structure and related material properties of Tm2Lu2AlOs7 were obtained from the Materials Project database (MP-ID: mp-3296012, 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_Tm2Lu2AlOs7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.30097442
_cell_length_b   5.30097588
_cell_length_c   8.57963334
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99998477
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm2Lu2AlOs7
_chemical_formula_sum   'Tm2 Lu2 Al1 Os7'
_cell_volume   208.79061036
_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  0.33333300  0.66666700  0.43538232  1.0
  Tm  Tm1  1  0.66666700  0.33333300  0.56461768  1.0
  Lu  Lu2  1  0.66666700  0.33333300  0.92980768  1.0
  Lu  Lu3  1  0.33333300  0.66666700  0.07019232  1.0
  Al  Al4  1  0.00000000  0.00000000  0.00000000  1.0
  Os  Os5  1  0.17183498  0.34367096  0.75235102  1.0
  Os  Os6  1  0.17183498  0.82816502  0.75235102  1.0
  Os  Os7  1  0.34367096  0.17183498  0.24764898  1.0
  Os  Os8  1  0.82816502  0.65632904  0.24764898  1.0
  Os  Os9  1  0.65632904  0.82816502  0.75235102  1.0
  Os  Os10  1  0.82816502  0.17183498  0.24764898  1.0
  Os  Os11  1  0.00000000  0.00000000  0.50000000  1.0

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