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HoTc2

传统材料 TRA

MP-ID: mp-1101968 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula
HoTc2
MP-ID
mp-1101968
Elements
2
Sites
12
Density
11.0439
g/cm³
Volume
217.08
ų
Cell a
5.3306
Å
Cell b
5.3306
Å
Cell c
8.8222
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.01
°
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
27.98 3.1893 1.9 (1,-1,0,2)
27.98 3.1891 3.8 (1,0,-1,2)
33.63 2.6653 44.8 (2,-1,-1,0)
33.63 2.6648 22.4 (1,1,-2,0)
36.22 2.4803 43.4 (1,-1,0,3)
36.22 2.4802 86.7 (1,0,-1,3)
39.02 2.3084 6.3 (2,-2,0,0)
39.03 2.3079 12.7 (2,0,-2,0)
39.50 2.2812 100.0 (2,-1,-1,2)
39.51 2.2809 50.0 (1,1,-2,2)
40.39 2.2332 34.6 (2,-2,0,1)
40.40 2.2328 69.2 (2,0,-2,1)
40.92 2.2056 19.5 (0,0,0,4)
44.29 2.0453 3.6 (2,-2,0,2)
44.29 2.0450 7.1 (2,0,-2,2)
45.58 1.9901 3.6 (1,-1,0,4)
45.58 1.9900 7.2 (1,0,-1,4)
55.78 1.6482 2.8 (1,-1,0,5)
55.78 1.6481 5.6 (1,0,-1,5)
56.73 1.6226 1.4 (3,-2,-1,2)
56.74 1.6225 1.4 (3,-1,-2,2)
56.75 1.6223 1.4 (2,1,-3,2)
60.13 1.5389 4.2 (3,-3,0,0)
60.14 1.5386 8.4 (3,0,-3,0)
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Energy Properties

Formation Energy/atom
-0.22751
eV/atom
Energy/atom
-28.49773
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-28.4977
eV/atom
Volume/atom
18.09
ų
c/a Ratio
1.6550

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
0.623
Family
Binary Alloy
Matrix Element
Tc · 0.667

Related Tasks

Related computation task IDs (5)
aaadncyf aaadrkvs aaaelhzt aaaeuavr aaafxafz

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1101968
Reference Citation

The crystal structure and related material properties of HoTc2 were obtained from the Materials Project database (MP-ID: mp-1101968, 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_HoTc2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.33064037
_cell_length_b   5.33064037
_cell_length_c   8.82218479
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.01246819
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HoTc2
_chemical_formula_sum   'Ho4 Tc8'
_cell_volume   217.07558088
_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
  Ho  Ho0  1  0.66666138  0.33333862  0.56288033  1.0
  Ho  Ho1  1  0.33333862  0.66666138  0.43711967  1.0
  Ho  Ho2  1  0.33333862  0.66666138  0.06288033  1.0
  Ho  Ho3  1  0.66666138  0.33333862  0.93711967  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  0.17156435  0.34310235  0.75000000  1.0
  Tc  Tc7  1  0.17149673  0.82850327  0.75000000  1.0
  Tc  Tc8  1  0.65689765  0.82843565  0.75000000  1.0
  Tc  Tc9  1  0.82843565  0.65689765  0.25000000  1.0
  Tc  Tc10  1  0.82850327  0.17149673  0.25000000  1.0
  Tc  Tc11  1  0.34310235  0.17156435  0.25000000  1.0
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