Basic Information
Formula
La5(AlBr)4
MP-ID
mp-31252
Elements
3
Sites
26
Density
5.2918
g/cm³
Volume
704.20
ų
Cell a
11.7271
Å
Cell b
11.7271
Å
Cell c
11.7277
Å
α Angle
138.37
°
β Angle
138.37
°
γ Angle
60.35
°
Space Group
I4/mcm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
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 |
|---|---|---|---|
| 8.72 | 10.1381 | 6.0 | (1,1,-1) |
| 15.03 | 5.8944 | 1.1 | (1,-1,0) |
| 15.04 | 5.8921 | 1.1 | (0,0,1) |
| 17.40 | 5.0957 | 12.2 | (2,0,-1) |
| 17.41 | 5.0950 | 6.1 | (1,1,-2) |
| 17.41 | 5.0935 | 6.1 | (1,1,0) |
| 17.50 | 5.0691 | 31.0 | (2,2,-2) |
| 23.07 | 3.8546 | 7.1 | (2,0,-2) |
| 23.08 | 3.8539 | 7.2 | (2,0,0) |
| 23.14 | 3.8433 | 1.3 | (2,2,-3) |
| 23.14 | 3.8433 | 2.6 | (3,1,-2) |
| 23.15 | 3.8420 | 1.3 | (2,2,-1) |
| 24.28 | 3.6664 | 12.6 | (2,-1,-1) |
| 24.28 | 3.6663 | 12.7 | (2,-1,0) |
| 24.28 | 3.6655 | 12.5 | (1,0,-2) |
| 24.29 | 3.6650 | 12.6 | (1,0,1) |
| 26.37 | 3.3794 | 25.7 | (3,3,-3) |
| 27.32 | 3.2644 | 31.9 | (3,0,-2) |
| 27.32 | 3.2641 | 31.8 | (3,0,-1) |
| 27.32 | 3.2639 | 32.0 | (2,1,-3) |
| 27.33 | 3.2630 | 31.7 | (2,1,0) |
| 27.71 | 3.2194 | 11.9 | (3,1,-3) |
| 27.72 | 3.2187 | 11.9 | (3,1,-1) |
| 30.33 | 2.9472 | 21.9 | (2,-2,0) |
Energy Properties
Formation Energy/atom
-1.27183
eV/atom
Energy/atom
-4.82646
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-18.8684
eV/atom
Volume/atom
27.08
ų
c/a Ratio
1.0001
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
2.4155
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.003430
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
La · 0.385
Element Family
N/A
Solute Fraction
0.615
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.410
Family
La-rich Multi-Component
Matrix Element
La · 0.385
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-31252
Reference Citation
The crystal structure and related material properties of La5(AlBr)4 were obtained from the Materials Project database (MP-ID: mp-31252, 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_La5(AlBr)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.72709532
_cell_length_b 11.72709532
_cell_length_c 11.72772019
_cell_angle_alpha 138.37222662
_cell_angle_beta 138.37222662
_cell_angle_gamma 60.34791040
_symmetry_Int_Tables_number 1
_chemical_formula_structural La5(AlBr)4
_chemical_formula_sum 'La10 Al8 Br8'
_cell_volume 704.19591040
_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 0.25003371 0.24996629 -0.00000000 1.0
La La1 1 0.74996629 0.75003371 -0.00000000 1.0
La La2 1 0.72408538 0.54659349 0.50000945 1.0
La La3 1 0.27591462 0.45340651 0.49999055 1.0
La La4 1 0.95340651 0.77591462 0.49999055 1.0
La La5 1 0.77564725 0.27564725 0.82193224 1.0
La La6 1 0.45354883 0.95354883 0.17756726 1.0
La La7 1 0.54645117 0.04645117 0.82243274 1.0
La La8 1 0.22435275 0.72435275 0.17806776 1.0
La La9 1 0.04659349 0.22408538 0.50000945 1.0
Al Al10 1 0.57819031 0.36297359 0.50000915 1.0
Al Al11 1 0.42180969 0.63702641 0.49999085 1.0
Al Al12 1 0.13702641 0.92180969 0.49999085 1.0
Al Al13 1 0.92156603 0.42156603 0.78443688 1.0
Al Al14 1 0.63714642 0.13714642 0.21564857 1.0
Al Al15 1 0.36285358 0.86285358 0.78435143 1.0
Al Al16 1 0.07843397 0.57843397 0.21556312 1.0
Al Al17 1 0.86297359 0.07819031 0.50000915 1.0
Br Br18 1 0.64425355 0.85574645 0.50000000 1.0
Br Br19 1 0.85554818 0.35554818 0.21110141 1.0
Br Br20 1 0.90672453 0.90667687 0.00003996 1.0
Br Br21 1 0.59332313 0.59327547 0.99996004 1.0
Br Br22 1 0.09327547 0.09332313 0.99996004 1.0
Br Br23 1 0.40667687 0.40672453 0.00003996 1.0
Br Br24 1 0.35574645 0.14425355 0.50000000 1.0
Br Br25 1 0.14445182 0.64445182 0.78889859 1.0
