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ZrTc2

传统材料 TRA

MP-ID: mp-1095545 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula
ZrTc2
MP-ID
mp-1095545
Elements
2
Sites
12
Density
9.3403
g/cm³
Volume
204.25
ų
Cell a
5.2103
Å
Cell b
5.2103
Å
Cell c
8.6945
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.07
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
Yes
Packing Fraction
0.7405

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
19.67 4.5139 3.2 (1,-1,0,0)
19.69 4.5088 6.4 (1,0,-1,0)
20.43 4.3472 6.5 (0,0,0,2)
22.19 4.0062 2.3 (1,-1,0,1)
22.21 4.0026 4.6 (1,0,-1,1)
34.43 2.6051 24.9 (2,-1,-1,0)
34.47 2.6022 12.4 (1,1,-2,0)
36.86 2.4388 34.5 (1,-1,0,3)
36.87 2.4380 68.9 (1,0,-1,3)
39.95 2.2570 4.8 (2,-2,0,0)
39.99 2.2544 9.4 (2,0,-2,0)
40.36 2.2346 100.0 (2,-1,-1,2)
40.40 2.2328 49.9 (1,1,-2,2)
41.33 2.1846 43.8 (2,-2,0,1)
41.37 2.1823 87.5 (2,0,-2,1)
41.55 2.1736 33.9 (0,0,0,4)
45.27 2.0031 11.1 (2,-2,0,2)
45.31 2.0013 22.2 (2,0,-2,2)
46.36 1.9584 5.9 (1,-1,0,4)
46.37 1.9580 11.7 (1,0,-1,4)
51.31 1.7807 2.8 (2,-2,0,3)
51.35 1.7794 5.6 (2,0,-2,3)
53.74 1.7058 1.3 (3,-2,-1,0)
53.76 1.7050 1.2 (3,-1,-2,0)
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Energy Properties

Formation Energy/atom
-0.36227
eV/atom
Energy/atom
-25.25531
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-25.2553
eV/atom
Volume/atom
17.02
ų
c/a Ratio
1.6687

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0001
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Tc · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.703
Family
Binary Alloy
Matrix Element
Tc · 0.667

Related Tasks

Related computation task IDs (5)
aaadmxde aaadsyit aaaelisa aaaetvyd aaafcday

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1095545
Reference Citation

The crystal structure and related material properties of ZrTc2 were obtained from the Materials Project database (MP-ID: mp-1095545, 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…

Style: Ball & Stick
Raw CIF Data 
# generated using pymatgen
data_ZrTc2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21028901
_cell_length_b   5.21028901
_cell_length_c   8.69447167
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.07481193
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTc2
_chemical_formula_sum   'Zr4 Tc8'
_cell_volume   204.25352839
_cell_formula_units_Z   4
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
  Zr  Zr0  1  0.66656690  0.33343310  0.56232640  1.0
  Zr  Zr1  1  0.33343310  0.66656690  0.43767360  1.0
  Zr  Zr2  1  0.33343310  0.66656690  0.06232640  1.0
  Zr  Zr3  1  0.66656690  0.33343310  0.93767360  1.0
  Tc  Tc4  1  0.00000000  0.00000000  0.50000000  1.0
  Tc  Tc5  1  0.00000000  0.00000000  0.00000000  1.0
  Tc  Tc6  1  0.17172450  0.34363574  0.75000000  1.0
  Tc  Tc7  1  0.17183464  0.82816536  0.75000000  1.0
  Tc  Tc8  1  0.65636426  0.82827550  0.75000000  1.0
  Tc  Tc9  1  0.82827550  0.65636426  0.25000000  1.0
  Tc  Tc10  1  0.82816536  0.17183464  0.25000000  1.0
  Tc  Tc11  1  0.34363574  0.17172450  0.25000000  1.0
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