TmSiTc4P

高熵材料 HEA

MP-ID: mp-3293832 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

TmSiTc4P

MP-ID

mp-3293832

Elements

Sites

Density

9.5978

g/cm³

Volume

214.53

Å³

Cell a

4.0124

Cell b

7.3123

Cell c

7.3123

α Angle

89.63

β Angle

90.00

γ Angle

90.00

Space Group

Cmmm

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
17.21	5.1536	1.4	(0,1,-1)
24.35	3.6561	21.1	(0,2,0)
25.32	3.5176	21.0	(1,1,0)
27.20	3.2787	1.7	(0,2,1)
28.12	3.1738	14.8	(1,1,1)
28.19	3.1660	15.5	(1,1,-1)
34.58	2.5937	4.5	(0,2,2)
34.82	2.5768	6.9	(0,2,-2)
35.35	2.5388	100.0	(1,2,1)
35.47	2.5309	97.8	(1,2,-1)
38.87	2.3168	49.6	(0,3,1)
39.03	2.3078	46.7	(0,3,-1)
41.45	2.1782	37.5	(1,2,2)
41.66	2.1682	45.5	(1,2,-2)
44.54	2.0342	5.7	(0,3,2)
44.83	2.0219	4.4	(0,3,-2)
45.19	2.0064	29.7	(1,3,1)
45.20	2.0062	54.6	(2,0,0)
45.33	2.0005	25.0	(1,3,-1)
51.45	1.7762	13.4	(0,4,1)
51.62	1.7707	11.6	(0,4,-1)
51.99	1.7588	5.9	(2,2,0)
52.95	1.7291	2.8	(0,3,3)
53.33	1.7179	1.7	(0,3,-3)

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Energy Properties

Formation Energy/atom

-0.70836

eV/atom

Energy/atom

-23.10201

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.1020

eV/atom

Volume/atom

15.32

Å³

c/a Ratio

1.8224

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0015

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

Tc · 0.571

Element Family

4d-TM

Solute Fraction

0.429

Interstitial Fraction

0.286

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1537

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5922

J/mol·K

Ω Parameter

16.7228

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.177%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2641

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.110

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8322

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfknw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293832

Reference Citation

The crystal structure and related material properties of TmSiTc4P were obtained from the Materials Project database (MP-ID: mp-3293832, 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_TmSiTc4P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.01237364
_cell_length_b   7.31226624
_cell_length_c   7.31226624
_cell_angle_alpha   89.62580237
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TmSiTc4P
_chemical_formula_sum   'Tm2 Si2 Tc8 P2'
_cell_volume   214.53398421
_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  0.00000000  0.50000000  0.50000000  1.0
  Tm  Tm1  1  0.50000000  0.00000000  0.00000000  1.0
  Si  Si2  1  0.50000000  0.71132942  0.71132942  1.0
  Si  Si3  1  0.50000000  0.28867058  0.28867058  1.0
  Tc  Tc4  1  0.50000000  0.15547796  0.59453768  1.0
  Tc  Tc5  1  0.50000000  0.84452204  0.40546232  1.0
  Tc  Tc6  1  0.00000000  0.33872692  0.08235291  1.0
  Tc  Tc7  1  0.00000000  0.66127308  0.91764709  1.0
  Tc  Tc8  1  0.50000000  0.59453768  0.15547796  1.0
  Tc  Tc9  1  0.50000000  0.40546232  0.84452204  1.0
  Tc  Tc10  1  0.00000000  0.08235291  0.33872692  1.0
  Tc  Tc11  1  0.00000000  0.91764709  0.66127308  1.0
  P  P12  1  0.00000000  0.79457537  0.20542463  1.0
  P  P13  1  0.00000000  0.20542463  0.79457537  1.0

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