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La4C5Cl2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-647035 · Space group: P-1 (#2)

Basic Information

Formula
La4C5Cl2
MP-ID
mp-647035
Elements
3
Sites
22
Density
4.9900
g/cm³
Volume
456.95
ų
Cell a
3.9873
Å
Cell b
10.1903
Å
Cell c
11.4769
Å
α Angle
95.85
°
β Angle
99.88
°
γ Angle
89.97
°
Space Group
P-1
Point Group
-1
Crystal System
Triclinic
Bravais Lattice
Triclinic P
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
7.86 11.2462 19.6 (0,0,1)
8.72 10.1357 22.3 (0,1,0)
11.13 7.9489 5.9 (0,1,-1)
12.35 7.1695 20.2 (0,1,1)
17.22 5.1480 5.7 (0,1,-2)
18.44 4.8104 2.0 (0,2,-1)
19.95 4.4512 2.3 (0,2,1)
22.37 3.9744 3.1 (0,2,-2)
22.64 3.9276 2.4 (1,0,0)
22.66 3.9246 2.1 (1,0,-1)
24.16 3.6838 3.0 (1,-1,0)
24.16 3.6832 3.6 (1,1,-1)
24.45 3.6405 2.8 (0,1,-3)
24.84 3.5847 1.3 (0,2,2)
25.28 3.5237 3.7 (1,0,1)
25.32 3.5172 3.4 (1,0,-2)
26.18 3.4033 45.5 (0,1,3)
26.38 3.3789 54.1 (1,-1,1)
26.38 3.3786 47.2 (0,3,0)
26.41 3.3746 53.9 (1,1,-2)
28.11 3.1748 100.0 (0,2,-3)
28.36 3.1473 6.2 (0,3,1)
28.50 3.1315 3.0 (1,2,-1)
28.51 3.1308 3.7 (1,-2,0)
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Energy Properties

Formation Energy/atom
-0.93834
eV/atom
Energy/atom
-7.26525
eV/atom
Energy above Hull
0.0340
eV/atom
Uncorrected Energy
-7.1536
eV/atom
Volume/atom
20.77
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0088
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
C · 0.455
Element Family
Metalloid-Nonmetal
Solute Fraction
0.545
Interstitial Fraction
0.455

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0362
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.6150
J/mol·K
Ω Parameter
0.3271
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
43.709%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8117
smaller = more stable mixing
VEC
3.818
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-58.014
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9432
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.444
Family
C-rich Multi-Component
Matrix Element
C · 0.455

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-647035
Reference Citation

The crystal structure and related material properties of La4C5Cl2 were obtained from the Materials Project database (MP-ID: mp-647035, 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_La4C5Cl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.98730100
_cell_length_b   10.19028940
_cell_length_c   11.47693558
_cell_angle_alpha   95.85100635
_cell_angle_beta   99.87927264
_cell_angle_gamma   89.96999788
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La4C5Cl2
_chemical_formula_sum   'La8 C10 Cl4'
_cell_volume   456.95115197
_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  0.62272900  0.35201600  0.23384300  1.0
  La  La1  1  0.17567500  0.02488500  0.34993000  1.0
  La  La2  1  0.04814100  0.64987000  0.09139700  1.0
  La  La3  1  0.27380300  0.33354100  0.54888100  1.0
  La  La4  1  0.72619700  0.66645900  0.45111900  1.0
  La  La5  1  0.37727100  0.64798400  0.76615700  1.0
  La  La6  1  0.95185900  0.35013000  0.90860400  1.0
  La  La7  1  0.82432500  0.97511500  0.65007000  1.0
  C  C8  1  0.85456300  0.45259700  0.71206400  1.0
  C  C9  1  0.74709800  0.13149500  0.49728100  1.0
  C  C10  1  0.47490400  0.53419100  0.95270500  1.0
  C  C11  1  0.52509600  0.46580900  0.04729500  1.0
  C  C12  1  0.80745500  0.52295300  0.62137500  1.0
  C  C13  1  0.25290200  0.86850500  0.50271900  1.0
  C  C14  1  0.19254500  0.47704700  0.37862500  1.0
  C  C15  1  0.14543700  0.54740300  0.28793600  1.0
  C  C16  1  0.70302800  0.20360500  0.40588900  1.0
  C  C17  1  0.29697200  0.79639500  0.59411100  1.0
  Cl  Cl18  1  0.60826200  0.84995500  0.20411400  1.0
  Cl  Cl19  1  0.39173800  0.15004500  0.79588600  1.0
  Cl  Cl20  1  0.93375000  0.83706500  0.88537600  1.0
  Cl  Cl21  1  0.06625000  0.16293500  0.11462400  1.0
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