Tc

传统材料 TRA 弹性数据 ELA

MP-ID: mp-113 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

MP-ID

mp-113

Elements

Sites

Density

11.4185

g/cm³

Volume

28.50

Å³

Cell a

2.7366

Cell b

2.7366

Cell c

4.3949

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 22)

2θ	d (Å)	I	hkl
37.97	2.3700	12.2	(1,0,-1,0)
37.97	2.3700	24.5	(1,-1,0,0)
41.08	2.1975	39.1	(0,0,0,2)
43.38	2.0860	50.0	(1,0,-1,1)
43.38	2.0860	100.0	(1,-1,0,1)
57.17	1.6114	7.2	(1,0,-1,2)
57.17	1.6114	14.5	(1,-1,0,2)
68.59	1.3683	8.2	(2,-1,-1,0)
68.59	1.3683	8.2	(1,1,-2,0)
68.59	1.3683	8.2	(1,-2,1,0)
76.44	1.2461	9.0	(1,0,-1,3)
76.44	1.2461	17.9	(1,-1,0,3)
81.17	1.1850	1.3	(2,0,-2,0)
81.17	1.1850	1.3	(2,-2,0,0)
81.17	1.1850	1.3	(0,2,-2,0)
83.17	1.1615	9.6	(2,-1,-1,2)
83.17	1.1615	9.6	(1,1,-2,2)
83.17	1.1615	9.6	(1,-2,1,2)
84.72	1.1441	6.9	(2,0,-2,1)
84.72	1.1441	6.9	(2,-2,0,1)
84.72	1.1441	6.9	(0,2,-2,1)
89.12	1.0987	4.1	(0,0,0,4)

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Energy Properties

Formation Energy/atom

0.00000

eV/atom

Energy/atom

-25.96466

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.9647

eV/atom

Volume/atom

14.25

Å³

c/a Ratio

1.6060

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

296.007

GPa

G_VRH

145.800

GPa

Young's Modulus E

375.713

GPa

Poisson Ratio ν

0.288

Pugh Ratio K/G

2.030

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

0.025

Lame λ

198.807

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tc · 1.000

Element Family

N/A

Solute Fraction

0.000

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.573

Family

Pure Metal

Matrix Element

Tc · 1.000

Related Tasks

Related computation task IDs (5)

aaacifpq aaadrzbx aaaegsna aaaeuquk aaafscnq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-113

Reference Citation

The crystal structure and related material properties of Tc were obtained from the Materials Project database (MP-ID: mp-113, 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_Tc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.73658099
_cell_length_b   2.73657982
_cell_length_c   4.39490280
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99998941
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tc
_chemical_formula_sum   Tc2
_cell_volume   28.50338100
_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
  Tc  Tc0  1  0.33333300  0.66666700  0.25000000  1.0
  Tc  Tc1  1  0.66666700  0.33333300  0.75000000  1.0

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