Ca(La2Se3)4

高熵材料 HEA 传统材料 TRA

MP-ID: mp-936504 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Ca(La2Se3)4

MP-ID

mp-936504

Elements

Sites

Density

6.1754

g/cm³

Volume

1,128.74

Å³

Cell a

9.1035

Cell b

9.1035

Cell c

15.0558

α Angle

107.54

β Angle

107.54

γ Angle

89.99

Space Group

Point Group

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
10.24	8.6370	3.5	(0,1,0)
10.24	8.6370	3.8	(1,0,0)
10.25	8.6313	1.5	(1,0,-1)
13.00	6.8100	2.7	(0,0,2)
13.76	6.4365	1.1	(1,-1,0)
13.78	6.4253	4.9	(1,0,-2)
15.21	5.8239	2.2	(1,1,0)
15.23	5.8194	2.4	(1,-1,1)
15.23	5.8169	2.0	(1,1,-2)
18.97	4.6771	2.3	(1,0,2)
19.50	4.5518	1.3	(2,0,-1)
20.57	4.3185	1.1	(2,0,0)
20.58	4.3156	1.1	(2,0,-2)
22.08	4.0260	1.7	(2,1,-2)
22.08	4.0259	1.7	(2,-1,-1)
23.94	3.7172	18.5	(2,1,0)
23.95	3.7153	16.4	(2,-1,1)
23.96	3.7139	19.6	(2,-1,-2)
23.97	3.7131	17.8	(2,1,-3)
23.97	3.7129	9.5	(1,1,2)
23.99	3.7100	16.6	(1,-1,3)
24.00	3.7075	7.0	(1,1,-4)
24.89	3.5768	1.3	(1,0,-4)
29.62	3.0162	1.1	(3,0,-1)

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Energy Properties

Formation Energy/atom

-2.28223

eV/atom

Energy/atom

-6.25578

eV/atom

Energy above Hull

0.0727

eV/atom

Uncorrected Energy

-5.9861

eV/atom

Volume/atom

26.87

Å³

c/a Ratio

1.6538

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0091

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Se · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8324

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.9206

J/mol·K

Ω Parameter

7.7045

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

26.578%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7234

smaller = more stable mixing

VEC

3.524

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.710

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7577

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacbhjk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-936504

Reference Citation

The crystal structure and related material properties of Ca(La2Se3)4 were obtained from the Materials Project database (MP-ID: mp-936504, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Ca(La2Se3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.10352600
_cell_length_b   9.10352622
_cell_length_c   15.05580569
_cell_angle_alpha   107.54148426
_cell_angle_beta   107.54148694
_cell_angle_gamma   89.98746904
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca(La2Se3)4
_chemical_formula_sum   'Ca2 La16 Se24'
_cell_volume   1128.74425359
_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
  Ca  Ca0  1  0.45071900  0.57995400  0.16636700  1.0
  Ca  Ca1  1  0.57995400  0.45071900  0.66636700  1.0
  La  La2  1  0.74464000  0.37759600  0.00139700  1.0
  La  La3  1  0.03927300  0.78997000  0.08326300  1.0
  La  La4  1  0.41321600  0.04437600  0.33427100  1.0
  La  La5  1  0.11919000  0.37741200  0.25116900  1.0
  La  La6  1  0.70412500  0.08380900  0.16610600  1.0
  La  La7  1  0.91035200  0.79310500  0.33366200  1.0
  La  La8  1  0.70129200  0.46050200  0.41546600  1.0
  La  La9  1  0.12268700  0.25111100  0.50007000  1.0
  La  La10  1  0.08380900  0.70412500  0.66610600  1.0
  La  La11  1  0.78997000  0.03927300  0.58326300  1.0
  La  La12  1  0.37759600  0.74464000  0.50139700  1.0
  La  La13  1  0.36944700  0.12673300  0.74836600  1.0
  La  La14  1  0.79310500  0.91035200  0.83366200  1.0
  La  La15  1  0.45387100  0.70835400  0.91887800  1.0
  La  La16  1  0.25111100  0.12268700  0.00007000  1.0
  La  La17  1  0.04437600  0.41321600  0.83427100  1.0
  Se  Se18  1  0.94864500  0.10030700  0.05121700  1.0
  Se  Se19  1  0.73259000  0.73490000  0.11848500  1.0
  Se  Se20  1  0.09196700  0.44879000  0.05060900  1.0
  Se  Se21  1  0.21040500  0.71867200  0.28472700  1.0
  Se  Se22  1  0.06224300  0.06695500  0.28241200  1.0
  Se  Se23  1  0.38138300  0.88056300  0.11847300  1.0
  Se  Se24  1  0.77654900  0.43251800  0.21676600  1.0
  Se  Se25  1  0.60803900  0.76652900  0.38152100  1.0
  Se  Se26  1  0.42698100  0.28462400  0.21744300  1.0
  Se  Se27  1  0.39606200  0.40032900  0.45256200  1.0
  Se  Se28  1  0.76223100  0.11952400  0.38383400  1.0
  Se  Se29  1  0.88056300  0.38138300  0.61847300  1.0
  Se  Se30  1  0.73490000  0.73259000  0.61848500  1.0
  Se  Se31  1  0.04333700  0.55048000  0.44936500  1.0
  Se  Se32  1  0.44879000  0.09196700  0.55060900  1.0
  Se  Se33  1  0.28462400  0.42698100  0.71744300  1.0
  Se  Se34  1  0.10030700  0.94864500  0.55121700  1.0
  Se  Se35  1  0.06695500  0.06224300  0.78241200  1.0
  Se  Se36  1  0.43251800  0.77654900  0.71676600  1.0
  Se  Se37  1  0.55048000  0.04333700  0.94936500  1.0
  Se  Se38  1  0.40032900  0.39606200  0.95256200  1.0
  Se  Se39  1  0.71867200  0.21040500  0.78472700  1.0
  Se  Se40  1  0.11952400  0.76223100  0.88383400  1.0
  Se  Se41  1  0.76652900  0.60803900  0.88152100  1.0

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