Tc7B3

Traditional Materials TRA

MP-ID: mp-978989 · Space group: P6_3mc (#186)

Materials Project API

Basic Information

Formula

Tc7B3

MP-ID

mp-978989

Elements

Sites

Density

10.2318

g/cm³

Volume

233.19

Å³

Cell a

7.4666

Cell b

7.4666

Cell c

4.8299

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3mc

Point Group

6mm

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 24)

2θ	d (Å)	I	hkl
13.69	6.4662	1.6	(1,0,-1,0)
22.98	3.8696	12.5	(1,0,-1,1)
22.98	3.8696	6.3	(1,-1,0,1)
23.83	3.7333	1.4	(2,-1,-1,0)
27.59	3.2331	4.3	(2,0,-2,0)
27.59	3.2331	2.2	(2,-2,0,0)
33.35	2.6867	24.1	(2,0,-2,1)
33.35	2.6867	24.1	(0,2,-2,1)
33.35	2.6867	24.1	(2,-2,0,1)
36.77	2.4440	17.4	(2,1,-3,0)
36.77	2.4440	17.4	(1,2,-3,0)
36.77	2.4440	17.4	(3,-1,-2,0)
36.77	2.4440	17.4	(1,-3,2,0)
36.77	2.4440	17.4	(3,-2,-1,0)
36.77	2.4440	17.4	(2,-3,1,0)
37.23	2.4150	18.1	(0,0,0,2)
39.85	2.2623	100.0	(1,0,-1,2)
39.85	2.2623	50.0	(1,-1,0,2)
41.41	2.1807	58.8	(2,1,-3,1)
41.41	2.1807	58.8	(1,2,-3,1)
41.41	2.1807	58.8	(3,-1,-2,1)
41.41	2.1807	58.8	(1,-3,2,1)
41.41	2.1807	58.8	(3,-2,-1,1)
41.41	2.1807	58.8	(2,-3,1,1)

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Energy Properties

Formation Energy/atom

-0.34876

eV/atom

Energy/atom

-20.72793

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.7279

eV/atom

Volume/atom

11.66

Å³

c/a Ratio

0.6469

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

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tc · 0.700

Element Family

N/A

Solute Fraction

0.300

Interstitial Fraction

0.300

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.723

Family

Binary Alloy

Matrix Element

Tc · 0.700

Related Tasks

Related computation task IDs (5)

aaadnhwq aaadrfge aaaemryu aaaeudsr aaafrxwo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-978989

Reference Citation

The crystal structure and related material properties of Tc7B3 were obtained from the Materials Project database (MP-ID: mp-978989, 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_Tc7B3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.46654839
_cell_length_b   7.46654638
_cell_length_c   4.82992795
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99981629
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tc7B3
_chemical_formula_sum   'Tc14 B6'
_cell_volume   233.19097532
_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  0.54562703  0.45437297  0.04837779  1.0
  Tc  Tc1  1  0.45437297  0.54562703  0.54837779  1.0
  Tc  Tc2  1  0.54562703  0.09125506  0.04837579  1.0
  Tc  Tc3  1  0.90874494  0.45437297  0.04837579  1.0
  Tc  Tc4  1  0.09125506  0.54562703  0.54837579  1.0
  Tc  Tc5  1  0.45437297  0.90874494  0.54837579  1.0
  Tc  Tc6  1  0.12368069  0.87632031  0.25487013  1.0
  Tc  Tc7  1  0.87632031  0.12367969  0.75487113  1.0
  Tc  Tc8  1  0.12368069  0.24736037  0.25486913  1.0
  Tc  Tc9  1  0.75263963  0.87631931  0.25486913  1.0
  Tc  Tc10  1  0.24736137  0.12368069  0.75486913  1.0
  Tc  Tc11  1  0.87631931  0.75263963  0.75486913  1.0
  Tc  Tc12  1  0.33333300  0.66666700  0.08192285  1.0
  Tc  Tc13  1  0.66666700  0.33333300  0.58192285  1.0
  B  B14  1  0.81072859  0.62145917  0.34011280  1.0
  B  B15  1  0.18927041  0.81072959  0.84011380  1.0
  B  B16  1  0.81073059  0.18926941  0.34011480  1.0
  B  B17  1  0.37854183  0.18927241  0.34011280  1.0
  B  B18  1  0.62145917  0.81072859  0.84011280  1.0
  B  B19  1  0.18927141  0.37854083  0.84011280  1.0

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