Tm5Tc2C7

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3295760 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

Tm5Tc2C7

MP-ID

mp-3295760

Elements

Sites

Density

9.8097

g/cm³

Volume

190.39

Å³

Cell a

8.1653

Cell b

8.1653

Cell c

3.3723

α Angle

90.00

β Angle

90.00

γ Angle

122.14

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
12.39	7.1463	1.4	(1,-1,0,0)
12.80	6.9143	8.2	(1,0,-1,0)
21.78	4.0798	6.6	(2,-1,-1,0)
22.51	3.9501	6.8	(1,1,-2,0)
24.92	3.5731	13.9	(2,-2,0,0)
26.43	3.3723	7.6	(0,0,0,1)
29.47	3.0310	29.0	(1,0,-1,1)
33.33	2.6880	20.8	(3,-2,-1,0)
33.83	2.6499	78.7	(3,-1,-2,0)
34.51	2.5993	2.2	(2,-1,-1,1)
34.64	2.5898	35.2	(2,1,-3,0)
34.98	2.5648	86.3	(1,1,-2,1)
36.64	2.4525	100.0	(2,-2,0,1)
37.77	2.3821	2.8	(3,-3,0,0)
39.08	2.3048	8.6	(3,0,-3,0)
43.03	2.1020	6.7	(3,-2,-1,1)
43.43	2.0836	9.0	(3,-1,-2,1)
45.91	1.9768	1.8	(4,-3,-1,0)
45.95	1.9751	13.1	(2,2,-4,0)
47.80	1.9028	17.2	(3,0,-3,1)
51.13	1.7866	12.8	(4,-4,0,0)
52.42	1.7454	4.1	(4,-2,-2,1)
54.41	1.6862	18.1	(0,0,0,2)
54.65	1.6795	25.1	(4,-1,-3,1)

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Energy Properties

Formation Energy/atom

-0.56031

eV/atom

Energy/atom

-21.78640

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.7864

eV/atom

Volume/atom

13.60

Å³

c/a Ratio

0.4130

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0011

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

C · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.500

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9923

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.2498

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.521%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5946

smaller = more stable mixing

VEC

7.357

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9032

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnka

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295760

Reference Citation

The crystal structure and related material properties of Tm5Tc2C7 were obtained from the Materials Project database (MP-ID: mp-3295760, 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_Tm5Tc2C7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.16532103
_cell_length_b   8.16532096
_cell_length_c   3.37232131
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   122.13656918
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm5Tc2C7
_chemical_formula_sum   'Tm5 Tc2 C7'
_cell_volume   190.39142638
_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  0.50000000  0.50000000  0.00000000  1.0
  Tm  Tm1  1  0.07725775  0.33730562  0.50000000  1.0
  Tm  Tm2  1  0.92274225  0.66269438  0.50000000  1.0
  Tm  Tm3  1  0.66269438  0.92274225  0.50000000  1.0
  Tm  Tm4  1  0.33730562  0.07725775  0.50000000  1.0
  Tc  Tc5  1  0.71490188  0.28509812  0.00000000  1.0
  Tc  Tc6  1  0.28509812  0.71490188  0.00000000  1.0
  C  C7  1  0.62355069  0.37644931  0.50000000  1.0
  C  C8  1  0.37644931  0.62355069  0.50000000  1.0
  C  C9  1  0.00000000  0.00000000  0.00000000  1.0
  C  C10  1  0.17065854  0.17065854  0.00000000  1.0
  C  C11  1  0.82934146  0.82934146  0.00000000  1.0
  C  C12  1  0.00000000  0.50000000  0.00000000  1.0
  C  C13  1  0.50000000  0.00000000  0.00000000  1.0

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