Tm9Si4TcB16

高熵材料 HEA

MP-ID: mp-3293779 · Space group: P4/m (#83)

Materials Project API

Basic Information

Formula

Tm9Si4TcB16

MP-ID

mp-3293779

Elements

Sites

Density

8.2052

g/cm³

Volume

385.27

Å³

Cell a

7.0669

Cell b

7.0669

Cell c

7.7145

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/m

Point Group

4/m

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
11.47	7.7145	1.6	(0,0,1)
17.02	5.2110	1.1	(1,0,1)
21.18	4.1941	8.5	(1,1,1)
23.06	3.8573	27.2	(0,0,2)
25.20	3.5334	17.4	(2,0,0)
27.77	3.2125	11.2	(2,0,1)
28.24	3.1604	68.4	(2,1,0)
29.25	3.0534	16.6	(1,1,2)
30.57	2.9245	5.2	(2,1,1)
34.42	2.6055	73.2	(2,0,2)
34.89	2.5715	8.4	(0,0,3)
35.94	2.4985	17.6	(2,2,0)
36.76	2.4446	100.0	(2,1,2)
37.85	2.3770	2.0	(2,2,1)
40.36	2.2347	29.7	(3,1,0)
42.10	2.1465	4.5	(3,1,1)
43.14	2.0970	3.0	(2,2,2)
45.47	1.9947	4.1	(2,1,3)
46.32	1.9600	3.2	(3,2,0)
46.99	1.9337	3.1	(3,1,2)
47.12	1.9286	16.7	(0,0,4)
50.96	1.7920	4.8	(2,2,3)
52.36	1.7474	1.3	(3,2,2)
53.46	1.7140	26.0	(4,1,0)

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Energy Properties

Formation Energy/atom

-0.76510

eV/atom

Energy/atom

-17.25480

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.2548

eV/atom

Volume/atom

12.84

Å³

c/a Ratio

1.0916

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

B · 0.533

Element Family

Metalloid-Nonmetal

Solute Fraction

0.467

Interstitial Fraction

0.667

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0785

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9665

J/mol·K

Ω Parameter

5.9490

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

30.979%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3503

smaller = more stable mixing

VEC

6.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.171

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7780

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfklv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293779

Reference Citation

The crystal structure and related material properties of Tm9Si4TcB16 were obtained from the Materials Project database (MP-ID: mp-3293779, 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_Tm9Si4TcB16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.06687633
_cell_length_b   7.06687633
_cell_length_c   7.71451932
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm9Si4TcB16
_chemical_formula_sum   'Tm9 Si4 Tc1 B16'
_cell_volume   385.26881146
_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  0.68211954  0.17844871  0.23166660  1.0
  Tm  Tm1  1  0.31788046  0.82155129  0.76833340  1.0
  Tm  Tm2  1  0.31788046  0.82155129  0.23166660  1.0
  Tm  Tm3  1  0.82155129  0.68211954  0.23166660  1.0
  Tm  Tm4  1  0.82155129  0.68211954  0.76833340  1.0
  Tm  Tm5  1  0.68211954  0.17844871  0.76833340  1.0
  Tm  Tm6  1  0.17844871  0.31788046  0.76833340  1.0
  Tm  Tm7  1  0.17844871  0.31788046  0.23166660  1.0
  Tm  Tm8  1  0.50000000  0.50000000  0.50000000  1.0
  Si  Si9  1  0.10746318  0.63390614  0.50000000  1.0
  Si  Si10  1  0.89253682  0.36609386  0.50000000  1.0
  Si  Si11  1  0.36609386  0.10746318  0.50000000  1.0
  Si  Si12  1  0.63390614  0.89253682  0.50000000  1.0
  Tc  Tc13  1  0.00000000  0.00000000  0.50000000  1.0
  B  B14  1  0.17302564  0.03905868  0.00000000  1.0
  B  B15  1  0.82697436  0.96094132  0.00000000  1.0
  B  B16  1  0.96094132  0.17302564  0.00000000  1.0
  B  B17  1  0.32773604  0.53957331  0.00000000  1.0
  B  B18  1  0.03905868  0.82697436  0.00000000  1.0
  B  B19  1  0.67226396  0.46042669  0.00000000  1.0
  B  B20  1  0.53957331  0.67226396  0.00000000  1.0
  B  B21  1  0.46042669  0.32773604  0.00000000  1.0
  B  B22  1  0.08969286  0.58925625  0.00000000  1.0
  B  B23  1  0.91030714  0.41074375  0.00000000  1.0
  B  B24  1  0.41074375  0.08969286  0.00000000  1.0
  B  B25  1  0.58925625  0.91030714  0.00000000  1.0
  B  B26  1  0.00000000  0.00000000  0.17235927  1.0
  B  B27  1  0.00000000  0.00000000  0.82764073  1.0
  B  B28  1  0.50000000  0.50000000  0.83154823  1.0
  B  B29  1  0.50000000  0.50000000  0.16845177  1.0

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