La4C5Cl2

高熵材料 HEA 传统材料 TRA

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

Materials Project API

Basic Information

Formula

La4C5Cl2

MP-ID

mp-647035

Elements

Sites

Density

4.9900

g/cm³

Volume

456.95

Å³

Cell a

3.9873

Cell b

10.1903

Cell c

11.4769

α Angle

95.85

β Angle

99.88

γ Angle

89.97

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

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
7.86	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

Å³

c/a Ratio

2.8784

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0088

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

C · 0.455

Element Family

Metalloid-Nonmetal

Solute Fraction

0.545

Interstitial Fraction

0.455

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

Related Tasks

Related computation task IDs (1)

aaadzjmy

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

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   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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