Tm2Ga10Os3

高熵材料 HEA 传统材料 TRA

MP-ID: mp-647243 · Space group: P4/mbm (#127)

Materials Project API

Basic Information

Formula

Tm2Ga10Os3

MP-ID

mp-647243

Elements

Sites

Density

10.8673

g/cm³

Volume

490.73

Å³

Cell a

8.8104

Cell b

8.8104

Cell c

6.3220

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mbm

Point Group

4/mmm

Crystal System

Tetragonal

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
14.22	6.2299	2.1	(1,1,0)
20.01	4.4374	21.9	(1,1,1)
20.16	4.4052	7.8	(2,0,0)
22.57	3.9401	55.1	(2,1,0)
24.63	3.6143	11.2	(2,0,1)
28.23	3.1610	4.0	(0,0,2)
28.66	3.1149	8.6	(2,2,0)
32.03	2.7942	12.4	(2,2,1)
32.13	2.7861	4.8	(3,1,0)
34.94	2.5682	20.4	(2,0,2)
35.20	2.5495	15.8	(3,1,1)
36.44	2.4656	100.0	(2,1,2)
36.78	2.4436	2.5	(3,2,0)
39.54	2.2792	1.5	(3,2,1)
40.66	2.2187	42.6	(2,2,2)
40.98	2.2026	6.3	(4,0,0)
42.30	2.1368	90.2	(4,1,0)
42.92	2.1074	9.0	(0,0,3)
43.29	2.0901	93.4	(3,1,2)
43.51	2.0800	2.2	(4,0,1)
43.58	2.0766	25.4	(3,3,0)
44.77	2.0243	2.3	(4,1,1)
45.44	1.9962	3.5	(1,1,3)
46.00	1.9729	6.7	(3,3,1)

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Energy Properties

Formation Energy/atom

-0.50105

eV/atom

Energy/atom

-23.40942

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.4094

eV/atom

Volume/atom

16.36

Å³

c/a Ratio

0.7176

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

Ga · 0.667

Element Family

PostTransition-Noble

Solute Fraction

0.333

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8609

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.1571

J/mol·K

Ω Parameter

13.2854

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.689%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2687

smaller = more stable mixing

VEC

5.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.596

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7836

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadofla aaadvvil aaaeqddf aaafbabn aaafzzzy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-647243

Reference Citation

The crystal structure and related material properties of Tm2Ga10Os3 were obtained from the Materials Project database (MP-ID: mp-647243, 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_Tm2Ga10Os3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.81036772
_cell_length_b   8.81036772
_cell_length_c   6.32203893
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm2Ga10Os3
_chemical_formula_sum   'Tm4 Ga20 Os6'
_cell_volume   490.73296857
_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
  Tm  Tm0  1  0.18296063  0.31703937  0.00000000  1.0
  Tm  Tm1  1  0.68296063  0.18296063  0.00000000  1.0
  Tm  Tm2  1  0.81703937  0.68296063  0.00000000  1.0
  Tm  Tm3  1  0.31703937  0.81703937  0.00000000  1.0
  Ga  Ga4  1  0.50000000  0.00000000  0.28211353  1.0
  Ga  Ga5  1  0.50000000  0.00000000  0.71788647  1.0
  Ga  Ga6  1  0.29284409  0.56110067  0.70750468  1.0
  Ga  Ga7  1  -0.00000000  0.50000000  0.28211353  1.0
  Ga  Ga8  1  -0.00000000  0.50000000  0.71788647  1.0
  Ga  Ga9  1  0.06110067  0.79284409  0.70750468  1.0
  Ga  Ga10  1  0.20715591  0.06110067  0.29249532  1.0
  Ga  Ga11  1  0.06110067  0.79284409  0.29249532  1.0
  Ga  Ga12  1  0.70715591  0.43889933  0.70750468  1.0
  Ga  Ga13  1  0.20715591  0.06110067  0.70750468  1.0
  Ga  Ga14  1  0.93889933  0.20715591  0.70750468  1.0
  Ga  Ga15  1  0.70715591  0.43889933  0.29249532  1.0
  Ga  Ga16  1  0.56110067  0.70715591  0.29249532  1.0
  Ga  Ga17  1  0.93889933  0.20715591  0.29249532  1.0
  Ga  Ga18  1  0.56110067  0.70715591  0.70750468  1.0
  Ga  Ga19  1  0.79284409  0.93889933  0.29249532  1.0
  Ga  Ga20  1  0.43889933  0.29284409  0.70750468  1.0
  Ga  Ga21  1  0.79284409  0.93889933  0.70750468  1.0
  Ga  Ga22  1  0.43889933  0.29284409  0.29249532  1.0
  Ga  Ga23  1  0.29284409  0.56110067  0.29249532  1.0
  Os  Os24  1  0.17850481  0.32149519  0.50000000  1.0
  Os  Os25  1  0.32149519  0.82149519  0.50000000  1.0
  Os  Os26  1  0.82149519  0.67850481  0.50000000  1.0
  Os  Os27  1  -0.00000000  0.00000000  0.00000000  1.0
  Os  Os28  1  0.67850481  0.17850481  0.50000000  1.0
  Os  Os29  1  0.50000000  0.50000000  0.00000000  1.0

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