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La3NiBr3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-866714 · Space group: I4_122 (#98)

Basic Information

Formula
La3NiBr3
MP-ID
mp-866714
Elements
3
Sites
28
Density
5.2892
g/cm³
Volume
898.05
ų
Cell a
10.5437
Å
Cell b
10.5435
Å
Cell c
10.5428
Å
α Angle
107.28
°
β Angle
107.27
°
γ Angle
113.96
°
Space Group
I4_122
Point Group
422
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
10.01 8.8406 13.7 (1,-1,0)
10.01 8.8400 13.7 (0,0,1)
10.46 8.4608 13.4 (1,0,0)
10.46 8.4603 13.4 (0,1,-1)
10.46 8.4602 13.4 (0,1,0)
10.46 8.4600 13.4 (1,0,-1)
18.42 4.8176 1.1 (2,0,-1)
18.42 4.8176 1.1 (1,1,0)
18.42 4.8175 1.1 (0,2,-1)
18.42 4.8173 1.1 (1,1,-2)
22.70 3.9180 1.5 (2,-1,1)
22.70 3.9178 1.5 (1,-2,2)
22.70 3.9175 1.5 (1,-2,-1)
22.70 3.9175 1.5 (2,-1,-2)
25.42 3.5035 1.5 (3,-1,-1)
25.42 3.5034 1.5 (1,1,1)
25.42 3.5034 1.5 (1,-3,1)
25.43 3.5032 1.5 (1,1,-3)
27.38 3.2572 1.8 (3,-1,0)
27.38 3.2571 1.8 (2,0,1)
27.38 3.2570 1.8 (1,-3,2)
27.38 3.2569 1.8 (0,2,-3)
27.38 3.2569 1.8 (1,-3,0)
27.38 3.2569 1.8 (3,-1,-2)
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Energy Properties

Formation Energy/atom
-1.53738
eV/atom
Energy/atom
-5.18009
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-21.6485
eV/atom
Volume/atom
32.07
ų
c/a Ratio
0.9999

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

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
La · 0.429
Element Family
Lanthanide
Solute Fraction
0.571
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0042
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.3493
J/mol·K
Ω Parameter
0.9910
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
25.628%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8620
smaller = more stable mixing
VEC
4.857
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-7.347
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9141
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.435
Family
La-rich Multi-Component
Matrix Element
La · 0.429

Related Tasks

Related computation task IDs (3)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-866714
Reference Citation

The crystal structure and related material properties of La3NiBr3 were obtained from the Materials Project database (MP-ID: mp-866714, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_La3NiBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.54372444
_cell_length_b   10.54346097
_cell_length_c   10.54284122
_cell_angle_alpha   107.27881651
_cell_angle_beta   107.27015355
_cell_angle_gamma   113.95909329
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La3NiBr3
_chemical_formula_sum   'La12 Ni4 Br12'
_cell_volume   898.04628416
_cell_formula_units_Z   4
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  0.38678796  0.61308008  -0.00012486  1.0
  La  La1  1  0.61318530  0.38695370  0.00012111  1.0
  La  La2  1  0.63683022  0.13685025  0.27367648  1.0
  La  La3  1  0.86314750  0.36312640  0.72629089  1.0
  La  La4  1  0.41262185  0.41058332  0.26327465  1.0
  La  La5  1  0.14726333  0.14929503  0.73675092  1.0
  La  La6  1  0.10268310  0.33948537  0.50196448  1.0
  La  La7  1  0.83752451  0.60072419  0.49802224  1.0
  La  La8  1  0.58941872  0.58732864  0.73675177  1.0
  La  La9  1  0.85060788  0.85270490  0.26323150  1.0
  La  La10  1  0.66051063  0.89734068  0.49800914  1.0
  La  La11  1  0.39944378  0.16253910  0.50207213  1.0
  Ni  Ni12  1  0.62669621  0.62677882  0.25349029  1.0
  Ni  Ni13  1  0.37313551  0.37314498  0.74651035  1.0
  Ni  Ni14  1  0.87675488  0.12334789  0.50000929  1.0
  Ni  Ni15  1  0.62346955  0.37681633  0.50002699  1.0
  Br  Br16  1  0.36908425  0.63099406  0.50009051  1.0
  Br  Br17  1  0.13091697  0.86898790  0.49990654  1.0
  Br  Br18  1  0.11924682  0.11916362  0.23839951  1.0
  Br  Br19  1  0.88077691  0.88086990  0.76167070  1.0
  Br  Br20  1  0.88725273  0.63720588  -0.00370275  1.0
  Br  Br21  1  0.64086640  0.89091147  0.00360881  1.0
  Br  Br22  1  0.60909499  0.11275329  0.75016127  1.0
  Br  Br23  1  0.36261663  0.85891517  0.24982058  1.0
  Br  Br24  1  0.36276186  0.11274453  0.00364314  1.0
  Br  Br25  1  0.10910721  0.35910708  -0.00361963  1.0
  Br  Br26  1  0.88729122  0.39086772  0.24990390  1.0
  Br  Br27  1  0.14090308  0.63738068  0.75003905  1.0
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