La(HoSe2)2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3295282 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

La(HoSe2)2

MP-ID

mp-3295282

Elements

Sites

Density

6.9190

g/cm³

Volume

753.21

Å³

Cell a

4.0557

Cell b

13.6022

Cell c

13.6535

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

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
12.97	6.8268	1.6	(0,0,2)
13.02	6.8011	1.4	(0,2,0)
14.52	6.1014	16.5	(0,1,2)
18.41	4.8182	5.6	(0,2,2)
20.58	4.3160	12.9	(0,1,3)
20.64	4.3030	4.8	(0,3,1)
22.87	3.8878	6.8	(1,0,1)
23.52	3.7824	76.3	(0,2,3)
23.56	3.7769	2.7	(0,3,2)
23.80	3.7381	9.4	(1,1,1)
25.57	3.4834	27.9	(1,2,0)
26.11	3.4134	2.7	(0,0,4)
26.21	3.4006	10.1	(0,4,0)
26.39	3.3776	8.3	(1,1,2)
26.93	3.3107	1.1	(0,1,4)
27.77	3.2121	16.5	(0,3,3)
28.77	3.1028	18.8	(1,2,2)
29.27	3.0507	44.2	(0,2,4)
30.28	2.9514	100.0	(1,3,1)
32.37	2.7661	11.5	(1,2,3)
32.39	2.7640	97.7	(1,3,2)
33.47	2.6773	2.7	(0,1,5)
33.59	2.6680	1.2	(0,5,1)
34.99	2.5647	4.3	(1,1,4)

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Energy Properties

Formation Energy/atom

-2.21984

eV/atom

Energy/atom

-24.04180

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.0418

eV/atom

Volume/atom

26.90

Å³

c/a Ratio

3.3665

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.2097

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000280

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Shared across all datasets

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Se · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

HEA

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

23.378%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6759

smaller = more stable mixing

VEC

5.857

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Traditional Material Features

TRA

ROM Blended-Feature Radar

Rating & Classification

Related Tasks

Related computation task IDs (1)

aaahfmrq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295282

Reference Citation

The crystal structure and related material properties of La(HoSe2)2 were obtained from the Materials Project database (MP-ID: mp-3295282, 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_La(HoSe2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.05569491
_cell_length_b   13.60221447
_cell_length_c   13.65350120
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La(HoSe2)2
_chemical_formula_sum   'La4 Ho8 Se16'
_cell_volume   753.21494647
_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  0.25000000  0.36882806  0.58940025  1.0
  La  La1  1  0.25000000  0.86882806  0.91059975  1.0
  La  La2  1  0.75000000  0.63117136  0.41060077  1.0
  La  La3  1  0.75000000  0.13117136  0.08939923  1.0
  Ho  Ho4  1  0.25000000  0.10742081  0.42547391  1.0
  Ho  Ho5  1  0.25000000  0.60742081  0.07452609  1.0
  Ho  Ho6  1  0.75000000  0.89257967  0.57452586  1.0
  Ho  Ho7  1  0.75000000  0.39257967  0.92547414  1.0
  Ho  Ho8  1  0.25000000  0.14959795  0.79896539  1.0
  Ho  Ho9  1  0.25000000  0.64959795  0.70103461  1.0
  Ho  Ho10  1  0.75000000  0.85040191  0.20103454  1.0
  Ho  Ho11  1  0.75000000  0.35040191  0.29896546  1.0
  Se  Se12  1  0.25000000  0.21363640  0.24116277  1.0
  Se  Se13  1  0.25000000  0.71363640  0.25883723  1.0
  Se  Se14  1  0.75000000  0.78636375  0.75883590  1.0
  Se  Se15  1  0.75000000  0.28636375  0.74116410  1.0
  Se  Se16  1  0.25000000  0.25745363  0.97780499  1.0
  Se  Se17  1  0.25000000  0.75745363  0.52219501  1.0
  Se  Se18  1  0.75000000  0.74254629  0.02219353  1.0
  Se  Se19  1  0.75000000  0.24254629  0.47780647  1.0
  Se  Se20  1  0.25000000  0.46609074  0.38381628  1.0
  Se  Se21  1  0.25000000  0.96609074  0.11618372  1.0
  Se  Se22  1  0.75000000  0.53390884  0.61618499  1.0
  Se  Se23  1  0.75000000  0.03390884  0.88381501  1.0
  Se  Se24  1  0.25000000  0.03229895  0.62314546  1.0
  Se  Se25  1  0.25000000  0.53229895  0.87685454  1.0
  Se  Se26  1  0.75000000  0.96770164  0.37685519  1.0
  Se  Se27  1  0.75000000  0.46770164  0.12314481  1.0

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