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Er5Si4

Traditional Materials TRA

MP-ID: mp-775 · Space group: P2_1/c (#14)

Basic Information

Formula
Er5Si4
MP-ID
mp-775
Elements
2
Sites
36
Density
7.7435
g/cm³
Volume
813.71
ų
Cell a
7.5993
Å
Cell b
7.4202
Å
Cell c
14.4572
Å
α Angle
86.52
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P2_1/c
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic P
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
12.27 7.2152 6.1 (0,0,2)
13.17 6.7239 1.2 (1,0,1)
16.71 5.3040 2.2 (1,1,0)
17.56 5.0500 3.4 (1,1,1)
18.07 4.9097 4.0 (1,1,-1)
20.34 4.3651 5.9 (1,1,2)
21.22 4.1875 6.1 (1,1,-2)
21.87 4.0644 2.5 (1,0,3)
23.41 3.7997 13.1 (2,0,0)
24.03 3.7033 1.4 (0,2,0)
24.44 3.6429 17.6 (1,1,3)
24.45 3.6407 4.1 (0,2,1)
24.68 3.6076 44.4 (0,0,4)
25.53 3.4884 27.6 (1,1,-3)
26.36 3.3807 28.6 (2,1,0)
26.38 3.3791 5.7 (0,2,2)
26.51 3.3620 24.4 (2,0,2)
26.78 3.3290 25.4 (1,2,0)
26.92 3.3121 32.9 (2,1,1)
27.16 3.2833 45.4 (1,2,1)
27.26 3.2715 21.7 (2,1,-1)
27.74 3.2163 10.4 (0,2,-2)
27.83 3.2057 15.4 (1,2,-1)
29.33 3.0452 7.0 (1,1,4)
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Energy Properties

Formation Energy/atom
-0.81471
eV/atom
Energy/atom
-23.56163
eV/atom
Energy above Hull
0.0240
eV/atom
Uncorrected Energy
-5.6935
eV/atom
Volume/atom
22.60
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.2116
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000260
μB/ų

Elastic Properties

KVRH
77.600
GPa
GVRH
43.758
GPa
Young's Modulus E
110.503
GPa
Poisson Ratio ν
0.263
Pugh Ratio K/G
1.773
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.552
Lame λ
48.428
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Er · 0.556
Element Family
N/A
Solute Fraction
0.444
Interstitial Fraction
0.444

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.630
Family
Binary Alloy
Matrix Element
Er · 0.556

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-775
Reference Citation

The crystal structure and related material properties of Er5Si4 were obtained from the Materials Project database (MP-ID: mp-775, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Er5Si4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.59929400
_cell_length_b   7.42021200
_cell_length_c   14.45715413
_cell_angle_alpha   86.51824905
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er5Si4
_chemical_formula_sum   'Er20 Si16'
_cell_volume   813.71066176
_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
  Er  Er0  1  0.82227600  0.32694900  0.37753400  1.0
  Er  Er1  1  0.32227600  0.17305100  0.62246600  1.0
  Er  Er2  1  0.17772400  0.67305100  0.62246600  1.0
  Er  Er3  1  0.67772400  0.82694900  0.37753400  1.0
  Er  Er4  1  0.66576100  0.85514300  0.12037700  1.0
  Er  Er5  1  0.16576100  0.64485700  0.87962300  1.0
  Er  Er6  1  0.33423900  0.14485700  0.87962300  1.0
  Er  Er7  1  0.83423900  0.35514300  0.12037700  1.0
  Er  Er8  1  0.68335800  0.52232300  0.60089300  1.0
  Er  Er9  1  0.18335800  0.97767700  0.39910700  1.0
  Er  Er10  1  0.31664200  0.47767700  0.39910700  1.0
  Er  Er11  1  0.81664200  0.02232300  0.60089300  1.0
  Er  Er12  1  0.68054700  0.49541800  0.90064300  1.0
  Er  Er13  1  0.18054700  0.00458200  0.09935700  1.0
  Er  Er14  1  0.31945300  0.50458200  0.09935700  1.0
  Er  Er15  1  0.81945300  0.99541800  0.90064300  1.0
  Er  Er16  1  0.50493100  0.82597300  0.75389300  1.0
  Er  Er17  1  0.00493100  0.67402700  0.24610700  1.0
  Er  Er18  1  0.49506900  0.17402700  0.24610700  1.0
  Er  Er19  1  0.99506900  0.32597300  0.75389300  1.0
  Si  Si20  1  0.97195800  0.64724100  0.45885300  1.0
  Si  Si21  1  0.47195800  0.85275900  0.54114700  1.0
  Si  Si22  1  0.02804200  0.35275900  0.54114700  1.0
  Si  Si23  1  0.52804200  0.14724100  0.45885300  1.0
  Si  Si24  1  0.96499400  0.70313600  0.04170800  1.0
  Si  Si25  1  0.46499400  0.79686400  0.95829200  1.0
  Si  Si26  1  0.03500600  0.29686400  0.95829200  1.0
  Si  Si27  1  0.53500600  0.20313600  0.04170800  1.0
  Si  Si28  1  0.86934700  0.71077000  0.74808700  1.0
  Si  Si29  1  0.36934700  0.78923000  0.25191300  1.0
  Si  Si30  1  0.13065300  0.28923000  0.25191300  1.0
  Si  Si31  1  0.63065300  0.21077000  0.74808700  1.0
  Si  Si32  1  0.39230900  0.45470700  0.74800900  1.0
  Si  Si33  1  0.89230900  0.04529300  0.25199100  1.0
  Si  Si34  1  0.60769100  0.54529300  0.25199100  1.0
  Si  Si35  1  0.10769100  0.95470700  0.74800900  1.0
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