CaTm(Re2Si)4

高熵材料 HEA

MP-ID: mp-3295846 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

CaTm(Re2Si)4

MP-ID

mp-3295846

Elements

Sites

Density

13.4668

g/cm³

Volume

223.31

Å³

Cell a

7.3380

Cell b

7.3380

Cell c

4.1475

α Angle

90.00

β Angle

90.00

γ Angle

90.69

Space Group

Cmmm

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
12.06	7.3375	19.0	(1,0,0)
16.99	5.2201	38.8	(1,-1,0)
17.19	5.1572	43.5	(1,1,0)
21.42	4.1475	1.9	(0,0,1)
24.26	3.6687	1.1	(2,0,0)
27.31	3.2656	6.7	(2,1,0)
27.47	3.2473	67.9	(1,-1,1)
27.60	3.2320	30.0	(1,1,1)
32.59	2.7479	2.5	(2,0,1)
34.76	2.5811	61.3	(2,-1,1)
34.97	2.5657	54.4	(2,1,1)
36.75	2.4458	2.2	(3,0,0)
38.66	2.3288	44.3	(3,-1,0)
38.96	2.3119	41.7	(3,1,0)
40.85	2.2090	60.0	(2,-2,1)
41.22	2.1899	100.0	(2,2,1)
42.93	2.1068	5.8	(3,0,1)
43.65	2.0737	64.4	(0,0,2)
44.26	2.0465	16.1	(3,-2,0)
44.62	2.0306	58.9	(3,-1,1)
44.78	2.0238	4.6	(3,2,0)
44.89	2.0194	26.6	(3,1,1)
45.45	1.9956	1.6	(1,0,2)
47.16	1.9272	6.0	(1,-1,2)

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Energy Properties

Formation Energy/atom

-0.45065

eV/atom

Energy/atom

-35.91775

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-35.9178

eV/atom

Volume/atom

15.95

Å³

c/a Ratio

0.5652

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0039

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

Re · 0.571

Element Family

5d-TM

Solute Fraction

0.429

Interstitial Fraction

0.286

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0547

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7689

J/mol·K

Ω Parameter

3.4348

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.726%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2753

smaller = more stable mixing

VEC

6.214

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.811

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7608

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnni

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295846

Reference Citation

The crystal structure and related material properties of CaTm(Re2Si)4 were obtained from the Materials Project database (MP-ID: mp-3295846, 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_CaTm(Re2Si)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.33800070
_cell_length_b   7.33800046
_cell_length_c   4.14746626
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.69482308
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTm(Re2Si)4
_chemical_formula_sum   'Ca1 Tm1 Re8 Si4'
_cell_volume   223.30909463
_cell_formula_units_Z   1
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  0.00000000  0.00000000  0.50000000  1.0
  Tm  Tm1  1  0.50000000  0.50000000  0.00000000  1.0
  Re  Re2  1  0.65477684  0.90038420  0.00000000  1.0
  Re  Re3  1  0.16083099  0.59201047  0.50000000  1.0
  Re  Re4  1  0.09961580  0.34522316  0.00000000  1.0
  Re  Re5  1  0.90038420  0.65477684  0.00000000  1.0
  Re  Re6  1  0.40798953  0.83916901  0.50000000  1.0
  Re  Re7  1  0.59201047  0.16083099  0.50000000  1.0
  Re  Re8  1  0.34522316  0.09961580  0.00000000  1.0
  Re  Re9  1  0.83916901  0.40798953  0.50000000  1.0
  Si  Si10  1  0.20755877  0.79244123  0.00000000  1.0
  Si  Si11  1  0.79244123  0.20755877  0.00000000  1.0
  Si  Si12  1  0.70702695  0.70702695  0.50000000  1.0
  Si  Si13  1  0.29297305  0.29297305  0.50000000  1.0

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