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Tm3Hg4

传统材料 TRA

MP-ID: mp-3295706 · Space group: R-3 (#148)

Materials Project API

Basic Information

Formula
Tm3Hg4
MP-ID
mp-3295706
Elements
2
Sites
14
Density
13.0620
g/cm³
Volume
332.86
ų
Cell a
8.1180
Å
Cell b
8.1180
Å
Cell c
8.1180
Å
α Angle
113.67
°
β Angle
113.67
°
γ Angle
113.67
°
Space Group
R-3
Point Group
-3
Crystal System
Trigonal
Bravais Lattice
hR
Stability
Yes
Packing Fraction
-

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
24.57 3.6228 1.1 (2,-1,0)
29.61 3.0169 2.6 (1,1,0)
30.91 2.8928 3.0 (2,1,-2)
30.91 2.8928 6.0 (2,-1,-2)
32.47 2.7574 2.7 (2,0,0)
32.47 2.7574 1.4 (0,0,2)
33.67 2.6617 3.4 (3,-1,-1)
34.93 2.5685 100.0 (3,-1,-2)
35.12 2.5550 32.9 (2,1,-1)
35.12 2.5550 62.6 (2,-1,1)
36.25 2.4783 3.9 (3,0,-2)
36.25 2.4783 1.9 (2,0,-3)
39.96 2.2560 4.6 (3,0,-1)
39.96 2.2560 2.3 (1,0,-3)
43.18 2.0953 1.7 (3,1,-3)
44.36 2.0421 1.7 (3,1,-2)
45.29 2.0023 3.1 (4,-1,-2)
48.29 1.8848 1.1 (4,-1,-3)
49.30 1.8483 3.8 (4,0,-3)
50.38 1.8114 19.1 (4,0,-2)
50.38 1.8114 9.5 (2,0,-4)
51.50 1.7745 1.4 (3,1,-1)
52.27 1.7503 1.3 (3,-2,-3)
53.09 1.7251 1.5 (4,-2,-3)
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Energy Properties

Formation Energy/atom
-0.52697
eV/atom
Energy/atom
-43.78902
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-43.7890
eV/atom
Volume/atom
23.78
ų
c/a Ratio
1.0000

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0002
μB
Mag. Ordering
NM
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
Hg · 0.571
Element Family
N/A
Solute Fraction
0.429
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.573
Family
Binary Alloy
Matrix Element
Hg · 0.571

Related Tasks

Related computation task IDs (1)
aaahfnhy

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3295706
Reference Citation

The crystal structure and related material properties of Tm3Hg4 were obtained from the Materials Project database (MP-ID: mp-3295706, 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_Tm3Hg4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.11803220
_cell_length_b   8.11803203
_cell_length_c   8.11803146
_cell_angle_alpha   113.66920554
_cell_angle_beta   113.66921042
_cell_angle_gamma   113.66920235
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm3Hg4
_chemical_formula_sum   'Tm6 Hg8'
_cell_volume   332.86075365
_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
  Tm  Tm0  1  0.38621865  0.98992429  0.25497263  1.0
  Tm  Tm1  1  0.98992429  0.25497263  0.38621865  1.0
  Tm  Tm2  1  0.25497263  0.38621865  0.98992429  1.0
  Tm  Tm3  1  0.61378135  0.01007571  0.74502737  1.0
  Tm  Tm4  1  0.01007571  0.74502737  0.61378135  1.0
  Tm  Tm5  1  0.74502737  0.61378135  0.01007571  1.0
  Hg  Hg6  1  0.00000000  0.00000000  0.00000000  1.0
  Hg  Hg7  1  0.50000000  0.50000000  0.50000000  1.0
  Hg  Hg8  1  0.25256988  0.09929582  0.56652962  1.0
  Hg  Hg9  1  0.09929582  0.56652962  0.25256988  1.0
  Hg  Hg10  1  0.56652962  0.25256988  0.09929582  1.0
  Hg  Hg11  1  0.74743012  0.90070418  0.43347038  1.0
  Hg  Hg12  1  0.90070418  0.43347038  0.74743012  1.0
  Hg  Hg13  1  0.43347038  0.74743012  0.90070418  1.0
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