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Th6Mn23

传统材料 TRA

MP-ID: mp-31222 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula
Th6Mn23
MP-ID
mp-31222
Elements
2
Sites
29
Density
9.8197
g/cm³
Volume
449.10
ų
Cell a
8.5958
Å
Cell b
8.5958
Å
Cell c
8.5958
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cF
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
12.61 7.0185 5.7 (1,1,1)
14.57 6.0782 6.4 (1,1,0)
20.67 4.2979 6.3 (2,1,1)
24.28 3.6653 1.2 (2,2,1)
25.38 3.5092 55.9 (2,2,2)
29.39 3.0391 37.0 (2,2,0)
32.09 2.7889 31.9 (3,2,2)
32.95 2.7182 6.3 (3,2,1)
36.20 2.4814 36.2 (3,3,2)
38.48 2.3395 100.0 (3,3,3)
42.05 2.1490 86.7 (4,2,2)
44.07 2.0548 1.9 (4,3,2)
44.73 2.0261 14.8 (4,3,3)
47.29 1.9221 2.6 (4,3,1)
49.15 1.8538 1.6 (4,4,3)
49.75 1.8326 2.3 (4,4,2)
52.13 1.7546 4.4 (4,4,4)
53.86 1.7022 23.2 (5,3,3)
54.43 1.6858 12.5 (5,3,2)
56.66 1.6245 1.4 (5,4,3)
58.30 1.5826 19.6 (5,4,4)
60.97 1.5195 5.3 (4,4,0)
62.54 1.4851 27.4 (5,5,3)
63.06 1.4742 1.7 (5,5,4)
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Energy Properties

Formation Energy/atom
0.05507
eV/atom
Energy/atom
-26.79211
eV/atom
Energy above Hull
0.0551
eV/atom
Uncorrected Energy
-8.7453
eV/atom
Volume/atom
15.49
ų
c/a Ratio
1.0000

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
26.8777
μB
Mag. Ordering
FiM
Mag. Sites
23
Magnetization/Volume
0.059850
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mn · 0.793
Element Family
N/A
Solute Fraction
0.207
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.772
Family
Binary Alloy
Matrix Element
Mn · 0.793

Related Tasks

Related computation task IDs (3)
aaadbcle aaadwjlg aaaetgzv

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-31222
Reference Citation

The crystal structure and related material properties of Th6Mn23 were obtained from the Materials Project database (MP-ID: mp-31222, 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_Th6Mn23
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.59581206
_cell_length_b   8.59581206
_cell_length_c   8.59581206
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th6Mn23
_chemical_formula_sum   'Th6 Mn23'
_cell_volume   449.10277345
_cell_formula_units_Z   1
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
  Th  Th0  1  0.29152400  0.29152400  0.70847600  1.0
  Th  Th1  1  0.29152400  0.70847600  0.70847600  1.0
  Th  Th2  1  0.70847600  0.29152400  0.29152400  1.0
  Th  Th3  1  0.29152400  0.70847600  0.29152400  1.0
  Th  Th4  1  0.70847600  0.29152400  0.70847600  1.0
  Th  Th5  1  0.70847600  0.70847600  0.29152400  1.0
  Mn  Mn6  1  0.00000000  0.00000000  0.00000000  1.0
  Mn  Mn7  1  0.50000000  0.50000000  0.00000000  1.0
  Mn  Mn8  1  0.00000000  0.50000000  0.50000000  1.0
  Mn  Mn9  1  0.50000000  0.00000000  0.00000000  1.0
  Mn  Mn10  1  0.00000000  0.00000000  0.50000000  1.0
  Mn  Mn11  1  0.00000000  0.50000000  0.00000000  1.0
  Mn  Mn12  1  0.50000000  0.00000000  0.50000000  1.0
  Mn  Mn13  1  0.88238100  0.35285600  0.88238100  1.0
  Mn  Mn14  1  0.11761900  0.11761900  0.64714400  1.0
  Mn  Mn15  1  0.64714400  0.11761900  0.11761900  1.0
  Mn  Mn16  1  0.11761900  0.11761900  0.11761900  1.0
  Mn  Mn17  1  0.35285600  0.88238100  0.88238100  1.0
  Mn  Mn18  1  0.88238100  0.88238100  0.88238100  1.0
  Mn  Mn19  1  0.88238100  0.88238100  0.35285600  1.0
  Mn  Mn20  1  0.11761900  0.64714400  0.11761900  1.0
  Mn  Mn21  1  0.68058000  0.95826000  0.68058000  1.0
  Mn  Mn22  1  0.31942000  0.31942000  0.04174000  1.0
  Mn  Mn23  1  0.04174000  0.31942000  0.31942000  1.0
  Mn  Mn24  1  0.31942000  0.31942000  0.31942000  1.0
  Mn  Mn25  1  0.95826000  0.68058000  0.68058000  1.0
  Mn  Mn26  1  0.68058000  0.68058000  0.68058000  1.0
  Mn  Mn27  1  0.68058000  0.68058000  0.95826000  1.0
  Mn  Mn28  1  0.31942000  0.04174000  0.31942000  1.0
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