Li2Ca(RhN)2

高熵材料 HEA

MP-ID: mp-3295406 · Space group: P4/mbm (#127)

Materials Project API

Basic Information

Formula

Li2Ca(RhN)2

MP-ID

mp-3295406

Elements

Sites

Density

5.1470

g/cm³

Volume

185.69

Å³

Cell a

7.0420

Cell b

7.0420

Cell c

3.7446

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mbm

Point Group

4/mmm

Crystal System

Tetragonal

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
17.81	4.9794	1.1	(1,1,0)
23.76	3.7446	22.7	(0,0,1)
25.29	3.5210	21.3	(2,0,0)
28.34	3.1493	100.0	(2,1,0)
29.85	2.9928	18.0	(1,1,1)
34.98	2.5651	44.6	(2,0,1)
36.08	2.4897	13.6	(2,2,0)
37.31	2.4102	67.3	(2,1,1)
40.51	2.2269	31.8	(3,1,0)
46.50	1.9531	1.0	(3,2,0)
47.50	1.9140	2.8	(3,1,1)
48.63	1.8723	16.0	(0,0,2)
53.66	1.7079	22.4	(4,1,0)
55.35	1.6598	9.8	(3,3,0)
55.59	1.6531	4.5	(2,0,2)
57.24	1.6094	25.0	(2,1,2)
57.88	1.5932	4.2	(4,0,1)
58.63	1.5746	3.1	(4,2,0)
59.49	1.5539	20.8	(4,1,1)
61.07	1.5174	19.4	(3,3,1)
62.02	1.4964	5.0	(2,2,2)
65.09	1.4331	14.3	(3,1,2)
72.25	1.3077	4.2	(5,2,0)
73.02	1.2957	5.0	(5,1,1)

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Energy Properties

Formation Energy/atom

-0.54550

eV/atom

Energy/atom

-11.73716

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-11.7372

eV/atom

Volume/atom

13.26

Å³

c/a Ratio

0.5318

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Li · 0.286

Element Family

Alkali-AlkEarth

Solute Fraction

0.714

Interstitial Fraction

0.286

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3518

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.2387

J/mol·K

Ω Parameter

0.1089

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

30.910%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8765

smaller = more stable mixing

VEC

4.571

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-97.640

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9751

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmwk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295406

Reference Citation

The crystal structure and related material properties of Li2Ca(RhN)2 were obtained from the Materials Project database (MP-ID: mp-3295406, 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_Li2Ca(RhN)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.04198961
_cell_length_b   7.04198961
_cell_length_c   3.74457152
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Ca(RhN)2
_chemical_formula_sum   'Li4 Ca2 Rh4 N4'
_cell_volume   185.69187000
_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
  Li  Li0  1  0.11673067  0.61673067  0.00000000  1.0
  Li  Li1  1  0.88326933  0.38326933  0.00000000  1.0
  Li  Li2  1  0.61673067  0.88326933  0.00000000  1.0
  Li  Li3  1  0.38326933  0.11673067  0.00000000  1.0
  Ca  Ca4  1  0.00000000  0.00000000  0.00000000  1.0
  Ca  Ca5  1  0.50000000  0.50000000  0.00000000  1.0
  Rh  Rh6  1  0.67362589  0.17362589  0.50000000  1.0
  Rh  Rh7  1  0.32637411  0.82637411  0.50000000  1.0
  Rh  Rh8  1  0.17362589  0.32637411  0.50000000  1.0
  Rh  Rh9  1  0.82637411  0.67362589  0.50000000  1.0
  N  N10  1  0.67469868  0.17469868  0.00000000  1.0
  N  N11  1  0.32530132  0.82530132  0.00000000  1.0
  N  N12  1  0.17469868  0.32530132  0.00000000  1.0
  N  N13  1  0.82530132  0.67469868  0.00000000  1.0

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