Tm6Nb5Ga11Os7

高熵材料 HEA

MP-ID: mp-3293461 · Space group: R3m (#160)

Materials Project API

Basic Information

Formula

Tm6Nb5Ga11Os7

MP-ID

mp-3293461

Elements

Sites

Density

11.6422

g/cm³

Volume

510.15

Å³

Cell a

8.9961

Cell b

8.9961

Cell c

8.9419

α Angle

59.80

β Angle

59.80

γ Angle

60.00

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
12.06	7.3378	1.5	(0,1,0)
12.16	7.2787	1.1	(0,0,1)
19.74	4.4981	5.2	(2,1,1)
19.86	4.4708	7.9	(1,0,-1)
23.19	3.8349	2.4	(2,0,1)
23.25	3.8264	2.1	(1,-1,1)
23.35	3.8095	2.0	(1,0,2)
24.26	3.6689	7.2	(2,0,0)
24.46	3.6394	2.3	(0,0,2)
28.14	3.1709	38.4	(2,2,0)
30.64	2.9183	7.2	(1,3,1)
30.64	2.9183	7.2	(3,2,2)
30.76	2.9070	5.4	(2,0,-1)
30.88	2.8960	7.6	(1,0,-2)
34.54	2.5970	5.8	(0,3,1)
34.54	2.5970	2.9	(3,0,1)
34.61	2.5917	16.3	(1,3,0)
34.61	2.5917	3.3	(3,1,0)
34.83	2.5760	8.9	(1,0,3)
36.74	2.4459	27.8	(0,3,0)
36.74	2.4459	9.5	(3,0,0)
36.81	2.4415	15.1	(2,-1,2)
36.92	2.4349	6.2	(2,0,3)
37.05	2.4263	8.9	(0,0,3)

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Energy Properties

Formation Energy/atom

-0.59803

eV/atom

Energy/atom

-29.25885

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-29.2589

eV/atom

Volume/atom

17.59

Å³

c/a Ratio

0.9940

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0023

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003920

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ga · 0.379

Element Family

PostTransition-Noble

Solute Fraction

0.621

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3398

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.1395

J/mol·K

Ω Parameter

3.7484

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.857%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3253

smaller = more stable mixing

VEC

6.621

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.240

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9665

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjzp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293461

Reference Citation

The crystal structure and related material properties of Tm6Nb5Ga11Os7 were obtained from the Materials Project database (MP-ID: mp-3293461, 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_Tm6Nb5Ga11Os7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.99613286
_cell_length_b   8.99613361
_cell_length_c   8.94185819
_cell_angle_alpha   59.79900939
_cell_angle_beta   59.79900593
_cell_angle_gamma   60.00000001
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm6Nb5Ga11Os7
_chemical_formula_sum   'Tm6 Nb5 Ga11 Os7'
_cell_volume   510.15065701
_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  0.70709259  0.70709259  0.29481055  1.0
  Tm  Tm1  1  0.29100328  0.70709259  0.29481055  1.0
  Tm  Tm2  1  0.70709259  0.29100328  0.29481055  1.0
  Tm  Tm3  1  0.29617541  0.29617541  0.71216576  1.0
  Tm  Tm4  1  0.69548243  0.29617541  0.71216576  1.0
  Tm  Tm5  1  0.29617541  0.69548243  0.71216576  1.0
  Nb  Nb6  1  0.87816954  0.87816954  0.36549337  1.0
  Nb  Nb7  1  0.87516874  0.36882270  0.88084083  1.0
  Nb  Nb8  1  0.36882270  0.87516874  0.88084083  1.0
  Nb  Nb9  1  0.87516874  0.87516874  0.88084083  1.0
  Nb  Nb10  1  0.12802700  0.12802700  0.61592000  1.0
  Ga  Ga11  1  0.11629277  0.64656519  0.12084826  1.0
  Ga  Ga12  1  0.64656519  0.11629277  0.12084826  1.0
  Ga  Ga13  1  0.11629277  0.11629277  0.12084826  1.0
  Ga  Ga14  1  0.66028155  0.66028155  0.01915735  1.0
  Ga  Ga15  1  0.66191490  0.01563494  0.66053526  1.0
  Ga  Ga16  1  0.01563494  0.66191490  0.66053526  1.0
  Ga  Ga17  1  0.66191490  0.66191490  0.66053526  1.0
  Ga  Ga18  1  0.33236505  0.33236505  0.00290584  1.0
  Ga  Ga19  1  0.33748443  0.99608860  0.32894055  1.0
  Ga  Ga20  1  0.99608860  0.33748443  0.32894055  1.0
  Ga  Ga21  1  0.33748443  0.33748443  0.32894055  1.0
  Os  Os22  1  0.00669142  0.00669142  0.97992473  1.0
  Os  Os23  1  0.99778595  0.99778595  0.50761175  1.0
  Os  Os24  1  0.49681535  0.99778595  0.50761175  1.0
  Os  Os25  1  0.99778595  0.49681535  0.50761175  1.0
  Os  Os26  1  0.50247852  0.50247852  0.99977861  1.0
  Os  Os27  1  0.99526435  0.50247852  0.99977861  1.0
  Os  Os28  1  0.50247852  0.99526435  0.99977861  1.0

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