La4C5Cl2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-667192 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

La4C5Cl2

MP-ID

mp-667192

Elements

Sites

Density

5.0174

g/cm³

Volume

454.46

Å³

Cell a

11.5083

Cell b

11.5083

Cell c

10.2663

α Angle

84.73

β Angle

84.73

γ Angle

19.62

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
7.83	11.2908	13.4	(1,1,0)
8.65	10.2216	15.1	(0,0,1)
11.12	7.9555	4.1	(1,1,1)
12.21	7.2490	12.5	(1,1,-1)
17.22	5.1490	3.6	(2,2,1)
18.38	4.8281	1.5	(1,1,2)
19.72	4.5011	1.5	(1,1,-2)
22.35	3.9777	2.0	(2,2,2)
23.02	3.8629	2.9	(1,0,0)
24.43	3.6436	1.9	(3,3,1)
24.50	3.6327	4.2	(1,0,1)
24.56	3.6245	1.0	(2,2,-2)
25.62	3.4773	4.6	(2,1,0)
25.98	3.4297	30.6	(3,3,-1)
26.15	3.4072	31.7	(0,0,3)
26.72	3.3361	68.7	(2,1,1)
28.05	3.1810	4.3	(1,1,-3)
28.10	3.1751	65.8	(3,3,2)
28.75	3.1056	4.0	(1,0,2)
30.19	2.9607	6.1	(3,2,0)
30.46	2.9343	4.6	(2,1,2)
30.79	2.9041	4.6	(3,3,-2)
30.93	2.8914	3.3	(3,2,1)
31.74	2.8190	100.0	(2,1,-2)

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Energy Properties

Formation Energy/atom

-0.94469

eV/atom

Energy/atom

-7.27160

eV/atom

Energy above Hull

0.0276

eV/atom

Uncorrected Energy

-7.1600

eV/atom

Volume/atom

20.66

Å³

c/a Ratio

0.8921

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0012

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

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

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.449

Family

C-rich Multi-Component

Matrix Element

C · 0.455

Related Tasks

Related computation task IDs (3)

aaadumvy aaadzpja aaafxcat

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-667192

Reference Citation

The crystal structure and related material properties of La4C5Cl2 were obtained from the Materials Project database (MP-ID: mp-667192, 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_La4C5Cl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.50829433
_cell_length_b   11.50829433
_cell_length_c   10.26626458
_cell_angle_alpha   84.73108141
_cell_angle_beta   84.73108141
_cell_angle_gamma   19.61532894
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La4C5Cl2
_chemical_formula_sum   'La8 C10 Cl4'
_cell_volume   454.46060735
_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  0.17458500  0.17458500  0.97647300  1.0
  La  La1  1  0.82541500  0.82541500  0.02352700  1.0
  La  La2  1  0.61750500  0.61750500  0.64660700  1.0
  La  La3  1  0.38249500  0.38249500  0.35339300  1.0
  La  La4  1  0.27480000  0.27480000  0.66629800  1.0
  La  La5  1  0.72520000  0.72520000  0.33370200  1.0
  La  La6  1  0.95374000  0.95374000  0.65062300  1.0
  La  La7  1  0.04626000  0.04626000  0.34937700  1.0
  C  C8  1  0.14432600  0.14432600  0.45259600  1.0
  C  C9  1  0.85567400  0.85567400  0.54740400  1.0
  C  C10  1  0.70311300  0.70311300  0.79669800  1.0
  C  C11  1  0.29688700  0.29688700  0.20330200  1.0
  C  C12  1  0.18966600  0.18966600  0.52381800  1.0
  C  C13  1  0.81033400  0.81033400  0.47618200  1.0
  C  C14  1  0.25078700  0.25078700  0.13298900  1.0
  C  C15  1  0.74921300  0.74921300  0.86701100  1.0
  C  C16  1  0.52358200  0.52358200  0.53456200  1.0
  C  C17  1  0.47641800  0.47641800  0.46543800  1.0
  Cl  Cl18  1  0.05725300  0.05725300  0.83602400  1.0
  Cl  Cl19  1  0.94274700  0.94274700  0.16397600  1.0
  Cl  Cl20  1  0.60266000  0.60266000  0.14996800  1.0
  Cl  Cl21  1  0.39734000  0.39734000  0.85003200  1.0

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