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TbMg2

传统材料 TRA

MP-ID: mp-11497 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula
TbMg2
MP-ID
mp-11497
Elements
2
Sites
12
Density
4.4379
g/cm³
Volume
310.62
ų
Cell a
6.0506
Å
Cell b
6.0506
Å
Cell c
9.7972
Å
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
hP
Stability
No
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
16.92 5.2400 44.0 (1,0,-1,0)
18.11 4.8986 23.4 (0,0,0,2)
19.21 4.6206 31.7 (1,0,-1,1)
24.88 3.5784 21.4 (1,0,-1,2)
29.53 3.0253 80.1 (2,-1,-1,0)
32.30 2.7715 100.0 (1,0,-1,3)
34.22 2.6200 15.9 (2,0,-2,0)
34.86 2.5740 75.1 (2,-1,-1,2)
35.47 2.5310 30.3 (2,0,-2,1)
36.69 2.4493 1.1 (0,0,0,4)
38.99 2.3103 1.5 (2,0,-2,2)
40.66 2.2189 1.3 (1,0,-1,4)
44.33 2.0436 19.3 (2,0,-2,3)
45.82 1.9805 6.4 (3,-1,-2,0)
46.80 1.9413 7.2 (3,-1,-2,1)
49.65 1.8361 7.8 (3,-1,-2,2)
49.68 1.8353 18.8 (1,0,-1,5)
52.38 1.7467 16.3 (3,0,-3,0)
54.16 1.6934 44.9 (3,-1,-2,3)
55.89 1.6452 19.3 (3,0,-3,2)
56.35 1.6329 3.7 (0,0,0,6)
58.85 1.5691 22.1 (2,0,-2,5)
59.28 1.5589 4.1 (1,0,-1,6)
60.08 1.5400 1.1 (3,-1,-2,4)
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Energy Properties

Formation Energy/atom
-0.04557
eV/atom
Energy/atom
-2.67850
eV/atom
Energy above Hull
0.0147
eV/atom
Uncorrected Energy
-13.2777
eV/atom
Volume/atom
25.88
ų
c/a Ratio
1.6192

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
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
Mg · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.778
Family
Mg-based Alloy
Matrix Element
Mg · 0.667

Related Tasks

Related computation task IDs (3)
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Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-11497
Reference Citation

The crystal structure and related material properties of TbMg2 were obtained from the Materials Project database (MP-ID: mp-11497, 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_TbMg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.05058172
_cell_length_b   6.05058172
_cell_length_c   9.79714879
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000071
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbMg2
_chemical_formula_sum   'Tb4 Mg8'
_cell_volume   310.61655232
_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
  Tb  Tb0  1  0.33333300  0.66666700  0.06458150  1.0
  Tb  Tb1  1  0.66666700  0.33333300  0.56458150  1.0
  Tb  Tb2  1  0.66666700  0.33333300  0.93541850  1.0
  Tb  Tb3  1  0.33333300  0.66666700  0.43541850  1.0
  Mg  Mg4  1  -0.00000000  0.00000000  -0.00000000  1.0
  Mg  Mg5  1  -0.00000000  0.00000000  0.50000000  1.0
  Mg  Mg6  1  0.82888284  0.65776668  0.25000000  1.0
  Mg  Mg7  1  0.17111716  0.82888284  0.75000000  1.0
  Mg  Mg8  1  0.65776668  0.82888284  0.75000000  1.0
  Mg  Mg9  1  0.34223332  0.17111716  0.25000000  1.0
  Mg  Mg10  1  0.82888284  0.17111716  0.25000000  1.0
  Mg  Mg11  1  0.17111716  0.34223332  0.75000000  1.0
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