Tm2Ta3SiGe3

高熵材料 HEA

MP-ID: mp-3294352 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

Tm2Ta3SiGe3

MP-ID

mp-3294352

Elements

Sites

Density

11.5384

g/cm³

Volume

648.61

Å³

Cell a

6.8591

Cell b

7.0710

Cell c

13.3731

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

Point Group

mmm

Crystal System

Orthorhombic

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
13.24	6.6866	2.4	(0,0,2)
14.17	6.2510	5.6	(0,1,1)
18.02	4.9233	8.3	(1,1,0)
19.21	4.6202	3.0	(1,1,1)
22.43	3.9646	10.9	(1,1,2)
25.19	3.5355	3.1	(0,2,0)
26.66	3.3433	15.2	(0,0,4)
26.84	3.3220	2.8	(2,0,1)
26.98	3.3045	11.5	(1,1,3)
28.40	3.1426	2.9	(1,2,0)
28.56	3.1255	5.2	(0,2,2)
28.94	3.0858	20.7	(2,1,0)
29.19	3.0593	48.0	(1,2,1)
29.27	3.0516	12.4	(2,0,2)
29.71	3.0067	36.8	(2,1,1)
32.37	2.7658	13.7	(1,1,4)
32.95	2.7182	17.7	(2,0,3)
34.93	2.5685	96.8	(1,2,3)
35.38	2.5372	100.0	(2,1,3)
35.90	2.5016	17.7	(0,1,5)
36.50	2.4617	17.0	(2,2,0)
37.01	2.4292	79.3	(0,2,4)
37.14	2.4210	44.7	(2,2,1)
37.57	2.3940	17.1	(2,0,4)

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Energy Properties

Formation Energy/atom

-0.76364

eV/atom

Energy/atom

-30.36446

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-30.3645

eV/atom

Volume/atom

18.02

Å³

c/a Ratio

1.9497

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

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

Ta · 0.333

Element Family

5d-TM

Solute Fraction

0.667

Interstitial Fraction

0.111

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3108

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.8979

J/mol·K

Ω Parameter

2.0838

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.290%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3052

smaller = more stable mixing

VEC

6.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.940

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9455

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflhw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294352

Reference Citation

The crystal structure and related material properties of Tm2Ta3SiGe3 were obtained from the Materials Project database (MP-ID: mp-3294352, 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_Tm2Ta3SiGe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.85907464
_cell_length_b   7.07102575
_cell_length_c   13.37310991
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm2Ta3SiGe3
_chemical_formula_sum   'Tm8 Ta12 Si4 Ge12'
_cell_volume   648.60510355
_cell_formula_units_Z   4
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  0.49568255  0.67326182  0.59577990  1.0
  Tm  Tm1  1  0.99568255  0.82673818  0.90422010  1.0
  Tm  Tm2  1  0.50431745  0.32673818  0.09577990  1.0
  Tm  Tm3  1  0.00431745  0.17326182  0.40422010  1.0
  Tm  Tm4  1  0.50431745  0.32673818  0.40422010  1.0
  Tm  Tm5  1  0.00431745  0.17326182  0.09577990  1.0
  Tm  Tm6  1  0.49568255  0.67326182  0.90422010  1.0
  Tm  Tm7  1  0.99568255  0.82673818  0.59577990  1.0
  Ta  Ta8  1  0.65847529  0.17590231  0.62732526  1.0
  Ta  Ta9  1  0.15847529  0.32409769  0.87267474  1.0
  Ta  Ta10  1  0.34152471  0.82409769  0.12732526  1.0
  Ta  Ta11  1  0.84152471  0.67590231  0.37267474  1.0
  Ta  Ta12  1  0.34152471  0.82409769  0.37267474  1.0
  Ta  Ta13  1  0.84152471  0.67590231  0.12732526  1.0
  Ta  Ta14  1  0.65847529  0.17590231  0.87267474  1.0
  Ta  Ta15  1  0.15847529  0.32409769  0.62732526  1.0
  Ta  Ta16  1  0.83085870  0.48461790  0.75000000  1.0
  Ta  Ta17  1  0.33085870  0.01538210  0.75000000  1.0
  Ta  Ta18  1  0.16914130  0.51538210  0.25000000  1.0
  Ta  Ta19  1  0.66914130  0.98461790  0.25000000  1.0
  Si  Si20  1  0.45526883  0.37882157  0.75000000  1.0
  Si  Si21  1  0.95526883  0.12117843  0.75000000  1.0
  Si  Si22  1  0.54473117  0.62117843  0.25000000  1.0
  Si  Si23  1  0.04473117  0.87882157  0.25000000  1.0
  Ge  Ge24  1  0.67701297  0.96431639  0.45992985  1.0
  Ge  Ge25  1  0.17701297  0.53568361  0.04007015  1.0
  Ge  Ge26  1  0.32298703  0.03568361  0.95992985  1.0
  Ge  Ge27  1  0.82298703  0.46431639  0.54007015  1.0
  Ge  Ge28  1  0.32298703  0.03568361  0.54007015  1.0
  Ge  Ge29  1  0.82298703  0.46431639  0.95992985  1.0
  Ge  Ge30  1  0.67701297  0.96431639  0.04007015  1.0
  Ge  Ge31  1  0.17701297  0.53568361  0.45992985  1.0
  Ge  Ge32  1  0.69674318  0.86380809  0.75000000  1.0
  Ge  Ge33  1  0.19674318  0.63619191  0.75000000  1.0
  Ge  Ge34  1  0.30325682  0.13619191  0.25000000  1.0
  Ge  Ge35  1  0.80325682  0.36380809  0.25000000  1.0

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