Basic Information
Formula
La2Tb3Ir2
MP-ID
mp-3295436
Elements
3
Sites
14
Density
9.6764
g/cm³
Volume
390.93
ų
Cell a
6.6425
Å
Cell b
7.2100
Å
Cell c
8.8631
Å
α Angle
96.12
°
β Angle
112.01
°
γ Angle
90.00
°
Space Group
C2/c
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 |
|---|---|---|---|
| 10.84 | 8.1627 | 1.1 | (0,0,1) |
| 14.40 | 6.1527 | 33.9 | (1,0,0) |
| 18.60 | 4.7704 | 5.3 | (1,1,-1) |
| 19.42 | 4.5701 | 100.0 | (1,1,0) |
| 21.11 | 4.2095 | 1.1 | (1,0,1) |
| 21.78 | 4.0814 | 19.3 | (0,0,2) |
| 23.54 | 3.7790 | 21.3 | (1,1,-2) |
| 26.00 | 3.4276 | 2.7 | (0,2,-1) |
| 28.29 | 3.1550 | 33.9 | (1,2,-1) |
| 28.34 | 3.1488 | 3.9 | (0,2,1) |
| 29.03 | 3.0764 | 4.9 | (2,0,0) |
| 29.40 | 3.0382 | 12.8 | (1,2,0) |
| 29.65 | 3.0130 | 34.2 | (2,1,-1) |
| 29.65 | 3.0130 | 34.2 | (2,-1,-1) |
| 30.51 | 2.9302 | 97.1 | (1,0,2) |
| 31.14 | 2.8722 | 57.5 | (2,1,-2) |
| 31.28 | 2.8599 | 45.7 | (0,2,-2) |
| 31.32 | 2.8559 | 26.2 | (1,2,-2) |
| 31.32 | 2.8559 | 26.2 | (1,-2,1) |
| 31.78 | 2.8158 | 34.5 | (1,-1,2) |
| 32.16 | 2.7832 | 89.8 | (2,1,0) |
| 32.92 | 2.7209 | 18.4 | (0,0,3) |
| 34.24 | 2.6189 | 90.0 | (1,1,2) |
| 34.29 | 2.6151 | 61.5 | (1,2,1) |
Energy Properties
Formation Energy/atom
-0.70041
eV/atom
Energy/atom
-37.54149
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-37.5415
eV/atom
Volume/atom
27.92
ų
c/a Ratio
1.3343
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.1502
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000380
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Tb · 0.429
Element Family
N/A
Solute Fraction
0.571
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.470
Family
Tb-rich Multi-Component
Matrix Element
Tb · 0.429
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3295436
Reference Citation
The crystal structure and related material properties of La2Tb3Ir2 were obtained from the Materials Project database (MP-ID: mp-3295436, 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_La2Tb3Ir2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.64248864
_cell_length_b 7.20996040
_cell_length_c 8.86310234
_cell_angle_alpha 96.12372580
_cell_angle_beta 112.00744337
_cell_angle_gamma 89.99999754
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2Tb3Ir2
_chemical_formula_sum 'La4 Tb6 Ir4'
_cell_volume 390.92961969
_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
La La0 1 0.97712070 0.91501613 0.19286534 1.0
La La1 1 0.78425436 0.58498387 0.80713466 1.0
La La2 1 0.02287930 0.08498387 0.80713466 1.0
La La3 1 0.21574564 0.41501613 0.19286534 1.0
Tb Tb4 1 0.64034844 0.81723062 0.43189056 1.0
Tb Tb5 1 0.20845788 0.68276938 0.56810944 1.0
Tb Tb6 1 0.35965156 0.18276938 0.56810944 1.0
Tb Tb7 1 0.79154212 0.31723062 0.43189056 1.0
Tb Tb8 1 0.43174045 0.75000000 1.00000000 1.0
Tb Tb9 1 0.56825955 0.25000000 0.00000000 1.0
Ir Ir10 1 0.81704522 0.57679089 0.22677679 1.0
Ir Ir11 1 0.59026843 0.92320911 0.77322321 1.0
Ir Ir12 1 0.18295478 0.42320911 0.77322321 1.0
Ir Ir13 1 0.40973157 0.07679089 0.22677679 1.0
