Ca4TmIr2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3295428 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

Ca4TmIr2

MP-ID

mp-3295428

Elements

Sites

Density

6.2230

g/cm³

Volume

380.88

Å³

Cell a

6.5689

Cell b

7.3655

Cell c

8.6043

α Angle

97.55

β Angle

112.44

γ Angle

90.00

Space Group

C2/c

Point Group

2/m

Crystal System

Monoclinic

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
11.24	7.8720	100.0	(0,0,1)
14.61	6.0624	90.5	(1,0,0)
18.52	4.7921	13.3	(1,1,-1)
19.55	4.5409	77.8	(1,1,0)
21.67	4.1002	4.6	(1,0,1)
22.59	3.9360	7.8	(0,0,2)
23.69	3.7564	77.2	(1,-1,1)
25.43	3.5032	8.1	(0,2,-1)
26.09	3.4154	10.6	(1,1,1)
27.15	3.2844	3.6	(2,0,-1)
27.86	3.2024	5.9	(1,2,-1)
28.41	3.1420	11.8	(0,2,1)
29.27	3.0512	11.9	(1,2,0)
29.84	2.9946	5.9	(2,1,-1)
30.98	2.8869	13.3	(0,2,-2)
31.33	2.8549	34.3	(2,1,-2)
31.51	2.8394	4.6	(1,0,2)
31.51	2.8394	4.6	(1,0,-3)
32.34	2.7686	9.2	(1,-1,2)
32.34	2.7686	9.2	(1,1,-3)
32.61	2.7462	7.8	(2,1,0)
32.61	2.7462	7.8	(2,-1,-2)
34.17	2.6240	6.9	(0,0,3)
34.70	2.5855	30.4	(1,2,1)

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Energy Properties

Formation Energy/atom

-0.50572

eV/atom

Energy/atom

-24.50471

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.5047

eV/atom

Volume/atom

27.21

Å³

c/a Ratio

1.3099

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0004

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

Ca · 0.571

Element Family

Alkali-AlkEarth

Solute Fraction

0.429

Interstitial Fraction

0.000

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

0.6258

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.093%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5263

smaller = more stable mixing

VEC

5.571

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-21.325

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmxg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295428

Reference Citation

The crystal structure and related material properties of Ca4TmIr2 were obtained from the Materials Project database (MP-ID: mp-3295428, 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_Ca4TmIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.56888232
_cell_length_b   7.36553375
_cell_length_c   8.60428854
_cell_angle_alpha   97.54779635
_cell_angle_beta   112.44034744
_cell_angle_gamma   89.99999580
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca4TmIr2
_chemical_formula_sum   'Ca8 Tm2 Ir4'
_cell_volume   380.87504715
_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  0.97535846  0.92081325  0.17233007  1.0
  Ca  Ca1  1  0.80302939  0.57918675  0.82766993  1.0
  Ca  Ca2  1  0.02464154  0.07918675  0.82766993  1.0
  Ca  Ca3  1  0.19697061  0.42081325  0.17233007  1.0
  Ca  Ca4  1  0.63527134  0.81912384  0.43329144  1.0
  Ca  Ca5  1  0.20197990  0.68087616  0.56670856  1.0
  Ca  Ca6  1  0.36472866  0.18087616  0.56670856  1.0
  Ca  Ca7  1  0.79802010  0.31912384  0.43329144  1.0
  Tm  Tm8  1  0.44023797  0.75000000  0.00000000  1.0
  Tm  Tm9  1  0.55976203  0.25000000  1.00000000  1.0
  Ir  Ir10  1  0.80233128  0.57369321  0.20527667  1.0
  Ir  Ir11  1  0.59705561  0.92630679  0.79472333  1.0
  Ir  Ir12  1  0.19766872  0.42630679  0.79472333  1.0
  Ir  Ir13  1  0.40294439  0.07369321  0.20527667  1.0

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