Tb2Pr2B4I5
MP-ID: mp-3293953 · Space group: C2/m (#12)
Basic Information
Formula
Tb2Pr2B4I5
MP-ID
mp-3293953
Elements
4
Sites
13
Density
5.4725
g/cm³
Volume
387.62
ų
Cell a
9.7693
Å
Cell b
9.7693
Å
Cell c
9.8308
Å
α Angle
75.49
°
β Angle
75.49
°
γ Angle
25.31
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mC
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)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 9.31 | 9.5012 | 16.1 | (0,0,1) |
| 9.60 | 9.2123 | 11.1 | (1,1,0) |
| 15.02 | 5.8999 | 9.0 | (1,1,-1) |
| 18.68 | 4.7506 | 4.0 | (0,0,2) |
| 18.69 | 4.7480 | 3.4 | (1,1,2) |
| 19.13 | 4.6387 | 10.2 | (2,2,1) |
| 21.31 | 4.1690 | 6.4 | (1,0,0) |
| 22.79 | 3.9020 | 1.4 | (1,0,1) |
| 23.53 | 3.7811 | 4.9 | (2,2,-1) |
| 25.72 | 3.4632 | 5.6 | (2,1,1) |
| 27.64 | 3.2279 | 100.0 | (1,0,2) |
| 28.36 | 3.1469 | 8.9 | (2,1,-1) |
| 29.08 | 3.0708 | 32.9 | (3,3,0) |
| 29.85 | 2.9931 | 1.6 | (2,2,3) |
| 30.30 | 2.9499 | 9.9 | (2,2,-2) |
| 30.33 | 2.9469 | 10.5 | (3,3,2) |
| 31.59 | 2.8325 | 3.4 | (3,2,1) |
| 31.59 | 2.8325 | 3.4 | (2,3,1) |
| 32.05 | 2.7925 | 9.2 | (3,2,0) |
| 32.05 | 2.7925 | 9.2 | (2,3,0) |
| 32.16 | 2.7833 | 3.1 | (1,1,-3) |
| 34.56 | 2.5956 | 1.6 | (1,0,3) |
| 35.09 | 2.5571 | 3.0 | (3,3,3) |
| 36.56 | 2.4577 | 23.6 | (1,1,4) |
Energy Properties
Formation Energy/atom
-1.23769
eV/atom
Energy/atom
-22.27151
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-22.2715
eV/atom
Volume/atom
29.82
ų
c/a Ratio
1.0063
Electronic Properties
Metallic
Non-metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293953
Reference Citation
The crystal structure and related material properties of Tb2Pr2B4I5 were obtained from the Materials Project database (MP-ID: mp-3293953, 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
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Raw CIF Data
# generated using pymatgen
data_Tb2Pr2B4I5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.76925491
_cell_length_b 9.76925417
_cell_length_c 9.83082624
_cell_angle_alpha 75.48933609
_cell_angle_beta 75.48933819
_cell_angle_gamma 25.30715106
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2Pr2B4I5
_chemical_formula_sum 'Tb2 Pr2 B4 I5'
_cell_volume 387.61939180
_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
Tb Tb0 1 0.50254766 0.50254766 0.75486312 1.0
Tb Tb1 1 0.49947284 0.49947284 0.24337221 1.0
Pr Pr2 1 0.13461217 0.13461217 0.93008144 1.0
Pr Pr3 1 0.86731789 0.86731789 0.06874734 1.0
B B4 1 0.31587779 0.68601457 0.99912403 1.0
B B5 1 0.68601457 0.31587779 0.99912403 1.0
B B6 1 0.00115294 0.00115294 0.09894100 1.0
B B7 1 0.00074082 0.00074082 0.89936509 1.0
I I8 1 0.67243086 0.67243086 0.67064010 1.0
I I9 1 0.32989857 0.32989857 0.32899148 1.0
I I10 1 0.32865017 0.32865017 0.84111685 1.0
I I11 1 0.67373636 0.67373636 0.15691283 1.0
I I12 1 0.00184936 0.00184936 0.49891947 1.0
