Basic Information
Formula
La3Ta8O24
MP-ID
mp-3293039
Elements
3
Sites
35
Density
7.5883
g/cm³
Volume
491.99
ų
Cell a
8.7926
Å
Cell b
8.7926
Å
Cell c
8.8743
Å
α Angle
66.64
°
β Angle
66.64
°
γ Angle
53.13
°
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 |
|---|---|---|---|
| 11.12 | 7.9550 | 28.1 | (0,0,1) |
| 12.55 | 7.0505 | 2.6 | (1,1,1) |
| 12.56 | 7.0498 | 2.6 | (1,1,0) |
| 12.89 | 6.8680 | 5.1 | (1,0,0) |
| 15.11 | 5.8622 | 4.1 | (1,0,1) |
| 18.80 | 4.7190 | 3.0 | (1,0,-1) |
| 20.19 | 4.3973 | 1.5 | (1,1,2) |
| 20.20 | 4.3967 | 1.5 | (1,1,-1) |
| 20.55 | 4.3220 | 2.6 | (2,1,1) |
| 22.03 | 4.0343 | 1.8 | (2,1,0) |
| 22.35 | 3.9775 | 55.8 | (0,0,2) |
| 22.61 | 3.9322 | 56.1 | (2,2,1) |
| 22.61 | 3.9320 | 56.0 | (1,-1,0) |
| 23.30 | 3.8180 | 2.0 | (1,0,2) |
| 25.26 | 3.5253 | 8.0 | (2,2,2) |
| 25.27 | 3.5249 | 16.0 | (1,-1,1) |
| 25.27 | 3.5249 | 8.1 | (2,2,0) |
| 25.95 | 3.4340 | 1.5 | (2,0,0) |
| 28.25 | 3.1589 | 1.1 | (1,0,-2) |
| 32.00 | 2.7966 | 50.0 | (2,2,3) |
| 32.01 | 2.7963 | 100.0 | (1,-1,2) |
| 32.01 | 2.7962 | 50.0 | (2,2,-1) |
| 32.19 | 2.7804 | 99.5 | (3,1,1) |
| 33.80 | 2.6517 | 4.9 | (0,0,3) |
Energy Properties
Formation Energy/atom
-3.32039
eV/atom
Energy/atom
-21.07210
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-21.0721
eV/atom
Volume/atom
14.06
ų
c/a Ratio
1.0093
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0001
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
O · 0.686
Element Family
N/A
Solute Fraction
0.314
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.653
Family
O-rich Multi-Component
Matrix Element
O · 0.686
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293039
Reference Citation
The crystal structure and related material properties of La3Ta8O24 were obtained from the Materials Project database (MP-ID: mp-3293039, 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_La3Ta8O24
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.79261241
_cell_length_b 8.79261311
_cell_length_c 8.87430610
_cell_angle_alpha 66.64447109
_cell_angle_beta 66.64447048
_cell_angle_gamma 53.12765042
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3Ta8O24
_chemical_formula_sum 'La3 Ta8 O24'
_cell_volume 491.98694070
_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
La La0 1 0.50000000 0.50000000 0.00000000 1.0
La La1 1 0.25029590 0.25029590 0.00012990 1.0
La La2 1 0.74970410 0.74970410 0.99987010 1.0
Ta Ta3 1 0.30507539 0.81159882 0.25975764 1.0
Ta Ta4 1 0.81159882 0.30507539 0.25975764 1.0
Ta Ta5 1 0.43497422 0.94159471 0.74027069 1.0
Ta Ta6 1 0.94159471 0.43497422 0.74027069 1.0
Ta Ta7 1 0.56502578 0.05840529 0.25972931 1.0
Ta Ta8 1 0.05840529 0.56502578 0.25972931 1.0
Ta Ta9 1 0.69492461 0.18840118 0.74024236 1.0
Ta Ta10 1 0.18840118 0.69492461 0.74024236 1.0
O O11 1 0.07180564 0.07180564 0.22989710 1.0
O O12 1 0.56934503 0.56934503 0.22845951 1.0
O O13 1 0.39362838 0.86735248 0.00002026 1.0
O O14 1 0.75005341 0.24994659 0.50000000 1.0
O O15 1 0.86735248 0.39362838 0.00002026 1.0
O O16 1 0.24994659 0.75005341 0.50000000 1.0
O O17 1 0.31906932 0.79617350 0.76962699 1.0
O O18 1 0.79617350 0.31906932 0.76962699 1.0
O O19 1 0.94324465 0.44311060 0.22723447 1.0
O O20 1 0.44311060 0.94324465 0.22723447 1.0
O O21 1 0.81329773 0.81329773 0.22979274 1.0
O O22 1 0.18670227 0.18670227 0.77020726 1.0
O O23 1 0.68360459 0.68360459 0.77174390 1.0
O O24 1 0.50000000 0.00000000 0.50000000 1.0
O O25 1 0.31639541 0.31639541 0.22825610 1.0
O O26 1 0.60637162 0.13264752 0.99997974 1.0
O O27 1 0.00000000 0.50000000 0.50000000 1.0
O O28 1 0.13264752 0.60637162 0.99997974 1.0
O O29 1 0.05675535 0.55688940 0.77276553 1.0
O O30 1 0.55688940 0.05675535 0.77276553 1.0
O O31 1 0.68093068 0.20382650 0.23037301 1.0
O O32 1 0.20382650 0.68093068 0.23037301 1.0
O O33 1 0.43065497 0.43065497 0.77154049 1.0
O O34 1 0.92819436 0.92819436 0.77010290 1.0
